Molecule SMILES: N=COCC1COC=N1
Rotational constants A, B, C (GHz): 5.11387, 0.80107, 0.74156
Dipole moment mu (Debye): 1.8046
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1486.5905
Zero-point vibrational energy (Hartree): 0.136906
Internal energy at 0 K (Hartree): -455.147877
Internal energy at 298.15 K (Hartree): -455.139304
Enthalpy at 298.15 K (Hartree): -455.13836
Free energy at 298.15 K (Hartree): -455.183088
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1640.906542077
Atomization energy at 298.15 K (kcal/mol): -1650.635441613
Atomization enthalpy at 298.15 K (kcal/mol): -1660.118357621
Atomization free energy at 298.15 K (kcal/mol): -1526.245587561