Molecule SMILES: CCCC(=NC)NC=O
Rotational constants A, B, C (GHz): 1.69818, 1.20293, 0.71653
Dipole moment mu (Debye): 2.9963
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1604.4619
Zero-point vibrational energy (Hartree): 0.180648
Internal energy at 0 K (Hartree): -420.443836
Internal energy at 298.15 K (Hartree): -420.433114
Enthalpy at 298.15 K (Hartree): -420.43217
Free energy at 298.15 K (Hartree): -420.480469
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -1962.614091143
Atomization energy at 298.15 K (kcal/mol): -1974.549312323
Atomization enthalpy at 298.15 K (kcal/mol): -1986.404212351
Atomization free energy at 298.15 K (kcal/mol): -1822.3595545531