Molecule SMILES: CN1C2CC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.21175, 1.52988, 1.43539
Dipole moment mu (Debye): 1.9696
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1070.4583
Zero-point vibrational energy (Hartree): 0.168324
Internal energy at 0 K (Hartree): -403.079402
Internal energy at 298.15 K (Hartree): -403.070301
Enthalpy at 298.15 K (Hartree): -403.069357
Free energy at 298.15 K (Hartree): -403.113024
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1882.8752674951
Atomization energy at 298.15 K (kcal/mol): -1894.939755529
Atomization enthalpy at 298.15 K (kcal/mol): -1906.201659552
Atomization free energy at 298.15 K (kcal/mol): -1747.724889111