Molecule SMILES: O=CNC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.2379, 1.01789, 1.00937
Dipole moment mu (Debye): 2.9096
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1225.6172
Zero-point vibrational energy (Hartree): 0.14982
Internal energy at 0 K (Hartree): -439.089714
Internal energy at 298.15 K (Hartree): -439.082134
Enthalpy at 298.15 K (Hartree): -439.08119
Free energy at 298.15 K (Hartree): -439.122649
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1753.0129074541
Atomization energy at 298.15 K (kcal/mol): -1764.25410368
Atomization enthalpy at 298.15 K (kcal/mol): -1774.330015693
Atomization free energy at 298.15 K (kcal/mol): -1630.5463684871