Molecule SMILES: CC1(C)NC1C=O
Rotational constants A, B, C (GHz): 4.71336, 1.71849, 1.60428
Dipole moment mu (Debye): 3.3484
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 835.2934
Zero-point vibrational energy (Hartree): 0.134951
Internal energy at 0 K (Hartree): -325.768959
Internal energy at 298.15 K (Hartree): -325.761205
Enthalpy at 298.15 K (Hartree): -325.760261
Free energy at 298.15 K (Hartree): -325.8006
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1496.108212818
Atomization energy at 298.15 K (kcal/mol): -1505.462489481
Atomization enthalpy at 298.15 K (kcal/mol): -1514.353664502
Atomization free energy at 298.15 K (kcal/mol): -1391.339937687