Molecule SMILES: CC1C2CN(C12)C(C)=O
Rotational constants A, B, C (GHz): 2.75142, 1.28328, 1.16792
Dipole moment mu (Debye): 3.7203
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1176.9114
Zero-point vibrational energy (Hartree): 0.1698
Internal energy at 0 K (Hartree): -403.146577
Internal energy at 298.15 K (Hartree): -403.137217
Enthalpy at 298.15 K (Hartree): -403.136273
Free energy at 298.15 K (Hartree): -403.181459
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1925.02818457
Atomization energy at 298.15 K (kcal/mol): -1936.9301477731
Atomization enthalpy at 298.15 K (kcal/mol): -1948.192051796
Atomization free energy at 298.15 K (kcal/mol): -1790.6684675261