Molecule SMILES: OC1CC(NC=O)C=C1
Rotational constants A, B, C (GHz): 3.52737, 1.01626, 0.9381
Dipole moment mu (Debye): 4.4593
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1282.431
Zero-point vibrational energy (Hartree): 0.148557
Internal energy at 0 K (Hartree): -439.116656
Internal energy at 298.15 K (Hartree): -439.108037
Enthalpy at 298.15 K (Hartree): -439.107093
Free energy at 298.15 K (Hartree): -439.150884
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1769.919254932
Atomization energy at 298.15 K (kcal/mol): -1780.5084693071
Atomization enthalpy at 298.15 K (kcal/mol): -1790.5843813201
Atomization free energy at 298.15 K (kcal/mol): -1648.2640851021