Molecule SMILES: CC1C2C(C)CC(=O)N12
Rotational constants A, B, C (GHz): 2.26244, 1.63667, 1.29178
Dipole moment mu (Debye): 4.0722
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1086.2243
Zero-point vibrational energy (Hartree): 0.171158
Internal energy at 0 K (Hartree): -403.164453
Internal energy at 298.15 K (Hartree): -403.155779
Enthalpy at 298.15 K (Hartree): -403.154835
Free energy at 298.15 K (Hartree): -403.197619
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1936.2455354541
Atomization energy at 298.15 K (kcal/mol): -1948.5779698311
Atomization enthalpy at 298.15 K (kcal/mol): -1959.839873854
Atomization free energy at 298.15 K (kcal/mol): -1800.8090129661