Molecule SMILES: CN=COCCOC=N
Rotational constants A, B, C (GHz): 2.56142, 0.81588, 0.65292
Dipole moment mu (Debye): 3.1097
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1726.9086
Zero-point vibrational energy (Hartree): 0.156808
Internal energy at 0 K (Hartree): -456.328435
Internal energy at 298.15 K (Hartree): -456.318029
Enthalpy at 298.15 K (Hartree): -456.317085
Free energy at 298.15 K (Hartree): -456.366345
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1753.8656921851
Atomization energy at 298.15 K (kcal/mol): -1764.221473212
Atomization enthalpy at 298.15 K (kcal/mol): -1774.89038123
Atomization free energy at 298.15 K (kcal/mol): -1627.527422688