Molecule SMILES: CC1(C)CC2NC12C=O
Rotational constants A, B, C (GHz): 2.5466, 1.40583, 1.21798
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1131.0924
Zero-point vibrational energy (Hartree): 0.16962
Internal energy at 0 K (Hartree): -403.126175
Internal energy at 298.15 K (Hartree): -403.117204
Enthalpy at 298.15 K (Hartree): -403.11626
Free energy at 298.15 K (Hartree): -403.159228
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -1912.225745952
Atomization energy at 298.15 K (kcal/mol): -1924.3718101561
Atomization enthalpy at 298.15 K (kcal/mol): -1935.633714179
Atomization free energy at 298.15 K (kcal/mol): -1776.7183149471