Molecule SMILES: N=C1OC=C(O1)C1CC1
Rotational constants A, B, C (GHz): 4.102, 1.12453, 0.94867
Dipole moment mu (Debye): 3.7953
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1221.003
Zero-point vibrational energy (Hartree): 0.125058
Internal energy at 0 K (Hartree): -437.892523
Internal energy at 298.15 K (Hartree): -437.884956
Enthalpy at 298.15 K (Hartree): -437.884012
Free energy at 298.15 K (Hartree): -437.925068
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1629.616400149
Atomization energy at 298.15 K (kcal/mol): -1639.088648504
Atomization enthalpy at 298.15 K (kcal/mol): -1647.978568507
Atomization free energy at 298.15 K (kcal/mol): -1520.276094444