Molecule SMILES: CC1(NC(=O)C=C1)C=O
Rotational constants A, B, C (GHz): 3.39043, 1.13264, 1.11006
Dipole moment mu (Debye): 2.1774
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1139.7264
Zero-point vibrational energy (Hartree): 0.12319
Internal energy at 0 K (Hartree): -437.943419
Internal energy at 298.15 K (Hartree): -437.934859
Enthalpy at 298.15 K (Hartree): -437.933915
Free energy at 298.15 K (Hartree): -437.977124
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1661.5540982131
Atomization energy at 298.15 K (kcal/mol): -1670.403230131
Atomization enthalpy at 298.15 K (kcal/mol): -1679.293150134
Atomization free energy at 298.15 K (kcal/mol): -1552.941702948