Molecule SMILES: C1C=C(CC1=O)C(=O)N
Rotational constants A, B, C (GHz): 3.9804, 1.02299, 0.8221
Dipole moment mu (Debye): 1.8264
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1311.7794
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -437.95561
Internal energy at 298.15 K (Hartree): -437.946841
Enthalpy at 298.15 K (Hartree): -437.945897
Free energy at 298.15 K (Hartree): -437.989985
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1669.204060432
Atomization energy at 298.15 K (kcal/mol): -1677.922042969
Atomization enthalpy at 298.15 K (kcal/mol): -1686.811962972
Atomization free energy at 298.15 K (kcal/mol): -1561.012096197