Molecule SMILES: N=C1OC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.96333, 1.95441, 1.65931
Dipole moment mu (Debye): 3.6313
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 854.2035
Zero-point vibrational energy (Hartree): 0.127215
Internal energy at 0 K (Hartree): -437.852059
Internal energy at 298.15 K (Hartree): -437.845964
Enthalpy at 298.15 K (Hartree): -437.845019
Free energy at 298.15 K (Hartree): -437.882371
Heat capacity at 298.15 K (cal/mol K): 25.437
Atomization energy at 0 K (kcal/mol): -1604.224875973
Atomization energy at 298.15 K (kcal/mol): -1614.620817576
Atomization enthalpy at 298.15 K (kcal/mol): -1623.51011007
Atomization free energy at 298.15 K (kcal/mol): -1493.483342671