Molecule SMILES: N=COCC1=CNN=C1
Rotational constants A, B, C (GHz): 4.03198, 0.90988, 0.84071
Dipole moment mu (Debye): 1.4283
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1359.128
Zero-point vibrational energy (Hartree): 0.126328
Internal energy at 0 K (Hartree): -434.075986
Internal energy at 298.15 K (Hartree): -434.067751
Enthalpy at 298.15 K (Hartree): -434.066807
Free energy at 298.15 K (Hartree): -434.111138
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1583.865973977
Atomization energy at 298.15 K (kcal/mol): -1592.918418811
Atomization enthalpy at 298.15 K (kcal/mol): -1601.808338814
Atomization free energy at 298.15 K (kcal/mol): -1475.801394069