Molecule SMILES: CC1C(=O)NC(C)=C1C
Rotational constants A, B, C (GHz): 2.23482, 1.54518, 0.97583
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1247.5677
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -403.218381
Internal energy at 298.15 K (Hartree): -403.208572
Enthalpy at 298.15 K (Hartree): -403.207628
Free energy at 298.15 K (Hartree): -403.252708
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1970.085840806
Atomization energy at 298.15 K (kcal/mol): -1981.706052468
Atomization enthalpy at 298.15 K (kcal/mol): -1992.967956491
Atomization free energy at 298.15 K (kcal/mol): -1835.377856267