Molecule SMILES: CC1(CN(C1)C)NC=O
Rotational constants A, B, C (GHz): 3.08579, 1.05179, 0.97721
Dipole moment mu (Debye): 3.5554
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1325.9988
Zero-point vibrational energy (Hartree): 0.181354
Internal energy at 0 K (Hartree): -420.41019
Internal energy at 298.15 K (Hartree): -420.400402
Enthalpy at 298.15 K (Hartree): -420.399458
Free energy at 298.15 K (Hartree): -420.44489
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1941.500923329
Atomization energy at 298.15 K (kcal/mol): -1954.022237915
Atomization enthalpy at 298.15 K (kcal/mol): -1965.877137943
Atomization free energy at 298.15 K (kcal/mol): -1800.033411842