Molecule SMILES: CC1CC(=O)NC(C)=C1
Rotational constants A, B, C (GHz): 1.85666, 1.6708, 0.91414
Dipole moment mu (Debye): 3.2684
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1300.034
Zero-point vibrational energy (Hartree): 0.171391
Internal energy at 0 K (Hartree): -403.217456
Internal energy at 298.15 K (Hartree): -403.208415
Enthalpy at 298.15 K (Hartree): -403.207471
Free energy at 298.15 K (Hartree): -403.251012
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1969.5053949811
Atomization energy at 298.15 K (kcal/mol): -1981.607533555
Atomization enthalpy at 298.15 K (kcal/mol): -1992.869437578
Atomization free energy at 298.15 K (kcal/mol): -1834.3136010031