Molecule SMILES: CC1N(C)CC=CC1=O
Rotational constants A, B, C (GHz): 2.32732, 1.58486, 1.156
Dipole moment mu (Debye): 3.6523
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1137.4735
Zero-point vibrational energy (Hartree): 0.170905
Internal energy at 0 K (Hartree): -403.169818
Internal energy at 298.15 K (Hartree): -403.160922
Enthalpy at 298.15 K (Hartree): -403.159978
Free energy at 298.15 K (Hartree): -403.203082
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1939.6121212391
Atomization energy at 298.15 K (kcal/mol): -1951.8052486181
Atomization enthalpy at 298.15 K (kcal/mol): -1963.067152641
Atomization free energy at 298.15 K (kcal/mol): -1804.237094633