Molecule SMILES: CCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.53553, 1.76413, 1.25067
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 946.2321
Zero-point vibrational energy (Hartree): 0.119262
Internal energy at 0 K (Hartree): -399.853413
Internal energy at 298.15 K (Hartree): -399.846065
Enthalpy at 298.15 K (Hartree): -399.845121
Free energy at 298.15 K (Hartree): -399.885461
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1508.922574107
Atomization energy at 298.15 K (kcal/mol): -1517.64306668
Atomization enthalpy at 298.15 K (kcal/mol): -1525.940618187
Atomization free energy at 298.15 K (kcal/mol): -1408.397514834