Molecule SMILES: COCC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.70225, 0.92984, 0.79346
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1440.5104
Zero-point vibrational energy (Hartree): 0.147758
Internal energy at 0 K (Hartree): -439.119908
Internal energy at 298.15 K (Hartree): -439.111047
Enthalpy at 298.15 K (Hartree): -439.110103
Free energy at 298.15 K (Hartree): -439.15432
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1771.9599142001
Atomization energy at 298.15 K (kcal/mol): -1782.3972713971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.47318341
Atomization free energy at 298.15 K (kcal/mol): -1650.420206026