Molecule SMILES: CC1NC(=O)C(C)C=C1
Rotational constants A, B, C (GHz): 2.51053, 1.40753, 1.04306
Dipole moment mu (Debye): 3.5682
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1218.6834
Zero-point vibrational energy (Hartree): 0.171858
Internal energy at 0 K (Hartree): -403.206362
Internal energy at 298.15 K (Hartree): -403.197374
Enthalpy at 298.15 K (Hartree): -403.19643
Free energy at 298.15 K (Hartree): -403.240518
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -1962.543810135
Atomization energy at 298.15 K (kcal/mol): -1974.6792066861
Atomization enthalpy at 298.15 K (kcal/mol): -1985.941110709
Atomization free energy at 298.15 K (kcal/mol): -1827.728521557