Molecule SMILES: O=CC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 3.83, 1.1304, 1.00557
Dipole moment mu (Debye): 2.1254
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1164.7893
Zero-point vibrational energy (Hartree): 0.12305
Internal energy at 0 K (Hartree): -437.779562
Internal energy at 298.15 K (Hartree): -437.772015
Enthalpy at 298.15 K (Hartree): -437.77107
Free energy at 298.15 K (Hartree): -437.812022
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1558.732356
Atomization energy at 298.15 K (kcal/mol): -1568.217154535
Atomization enthalpy at 298.15 K (kcal/mol): -1577.106447029
Atomization free energy at 298.15 K (kcal/mol): -1449.33871203