Molecule SMILES: COCCC(=O)NC=N
Rotational constants A, B, C (GHz): 6.92367, 0.57875, 0.53949
Dipole moment mu (Debye): 3.9213
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 2012.0355
Zero-point vibrational energy (Hartree): 0.157325
Internal energy at 0 K (Hartree): -456.358591
Internal energy at 298.15 K (Hartree): -456.347982
Enthalpy at 298.15 K (Hartree): -456.347038
Free energy at 298.15 K (Hartree): -456.39634
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1772.7888535891
Atomization energy at 298.15 K (kcal/mol): -1783.0172502891
Atomization enthalpy at 298.15 K (kcal/mol): -1793.6861583071
Atomization free energy at 298.15 K (kcal/mol): -1646.3495551431