Molecule SMILES: CC12CC3(CN1C23)C=O
Rotational constants A, B, C (GHz): 3.67058, 1.27211, 1.10064
Dipole moment mu (Debye): 1.2805
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1128.9713
Zero-point vibrational energy (Hartree): 0.146781
Internal energy at 0 K (Hartree): -401.894046
Internal energy at 298.15 K (Hartree): -401.885983
Enthalpy at 298.15 K (Hartree): -401.885039
Free energy at 298.15 K (Hartree): -401.926815
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1766.905329205
Atomization energy at 298.15 K (kcal/mol): -1777.8440660931
Atomization enthalpy at 298.15 K (kcal/mol): -1787.919978106
Atomization free energy at 298.15 K (kcal/mol): -1644.590647416