Molecule SMILES: CC(C)C1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.4402, 1.07086, 0.85898
Dipole moment mu (Debye): 4.405
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1364.2427
Zero-point vibrational energy (Hartree): 0.170962
Internal energy at 0 K (Hartree): -403.206229
Internal energy at 298.15 K (Hartree): -403.197056
Enthalpy at 298.15 K (Hartree): -403.196112
Free energy at 298.15 K (Hartree): -403.240347
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1962.460351438
Atomization energy at 298.15 K (kcal/mol): -1974.479658824
Atomization enthalpy at 298.15 K (kcal/mol): -1985.7415628471
Atomization free energy at 298.15 K (kcal/mol): -1827.621217518