Molecule SMILES: COCCC1NC1C=O
Rotational constants A, B, C (GHz): 4.31437, 0.60581, 0.55866
Dipole moment mu (Debye): 3.9981
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1969.8111
Zero-point vibrational energy (Hartree): 0.168777
Internal energy at 0 K (Hartree): -440.252415
Internal energy at 298.15 K (Hartree): -440.242257
Enthalpy at 298.15 K (Hartree): -440.241313
Free energy at 298.15 K (Hartree): -440.289072
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1854.766629349
Atomization energy at 298.15 K (kcal/mol): -1866.1672128611
Atomization enthalpy at 298.15 K (kcal/mol): -1877.429116884
Atomization free energy at 298.15 K (kcal/mol): -1721.264717108