Molecule SMILES: CC1(C)C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.1388, 1.54487, 1.21844
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1128.7871
Zero-point vibrational energy (Hartree): 0.169295
Internal energy at 0 K (Hartree): -403.115582
Internal energy at 298.15 K (Hartree): -403.106469
Enthalpy at 298.15 K (Hartree): -403.105525
Free energy at 298.15 K (Hartree): -403.149503
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1905.5785431151
Atomization energy at 298.15 K (kcal/mol): -1917.6355010411
Atomization enthalpy at 298.15 K (kcal/mol): -1928.897405064
Atomization free energy at 298.15 K (kcal/mol): -1770.615789922