Molecule SMILES: CC1(C)CC2C(C=O)N12
Rotational constants A, B, C (GHz): 3.14717, 1.20572, 1.05298
Dipole moment mu (Debye): 3.4739
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1210.7492
Zero-point vibrational energy (Hartree): 0.169144
Internal energy at 0 K (Hartree): -403.111296
Internal energy at 298.15 K (Hartree): -403.102288
Enthalpy at 298.15 K (Hartree): -403.101344
Free energy at 298.15 K (Hartree): -403.144787
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1902.8890395411
Atomization energy at 298.15 K (kcal/mol): -1915.0118859121
Atomization enthalpy at 298.15 K (kcal/mol): -1926.273789935
Atomization free energy at 298.15 K (kcal/mol): -1767.6564574781