Molecule SMILES: CC1(C)C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.23595, 1.74126, 1.39916
Dipole moment mu (Debye): 1.8202
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1041.4721
Zero-point vibrational energy (Hartree): 0.170348
Internal energy at 0 K (Hartree): -403.155806
Internal energy at 298.15 K (Hartree): -403.147125
Enthalpy at 298.15 K (Hartree): -403.14618
Free energy at 298.15 K (Hartree): -403.188665
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1930.819465131
Atomization energy at 298.15 K (kcal/mol): -1943.1475069451
Atomization enthalpy at 298.15 K (kcal/mol): -1954.408783459
Atomization free energy at 298.15 K (kcal/mol): -1795.1902973801