Molecule SMILES: N=C1OCC11C2CC1O2
Rotational constants A, B, C (GHz): 3.25037, 1.58328, 1.21109
Dipole moment mu (Debye): 0.6446
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 998.1992
Zero-point vibrational energy (Hartree): 0.124881
Internal energy at 0 K (Hartree): -437.803175
Internal energy at 298.15 K (Hartree): -437.796143
Enthalpy at 298.15 K (Hartree): -437.795199
Free energy at 298.15 K (Hartree): -437.834738
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1573.5497260171
Atomization energy at 298.15 K (kcal/mol): -1583.357691687
Atomization enthalpy at 298.15 K (kcal/mol): -1592.24761169
Atomization free energy at 298.15 K (kcal/mol): -1463.593206474