Molecule SMILES: CC12CC3(C=O)C1CN23
Rotational constants A, B, C (GHz): 3.68796, 1.3392, 1.12556
Dipole moment mu (Debye): 3.2621
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1102.6458
Zero-point vibrational energy (Hartree): 0.146276
Internal energy at 0 K (Hartree): -401.863252
Internal energy at 298.15 K (Hartree): -401.855157
Enthalpy at 298.15 K (Hartree): -401.854213
Free energy at 298.15 K (Hartree): -401.895878
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1747.5818170591
Atomization energy at 298.15 K (kcal/mol): -1758.5004736591
Atomization enthalpy at 298.15 K (kcal/mol): -1768.576385672
Atomization free energy at 298.15 K (kcal/mol): -1625.177401483