Molecule SMILES: OC1C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.77274, 2.68183, 1.90511
Dipole moment mu (Debye): 1.6788
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 739.5166
Zero-point vibrational energy (Hartree): 0.118911
Internal energy at 0 K (Hartree): -399.720714
Internal energy at 298.15 K (Hartree): -399.714011
Enthalpy at 298.15 K (Hartree): -399.713067
Free energy at 298.15 K (Hartree): -399.751097
Heat capacity at 298.15 K (cal/mol K): 26.683
Atomization energy at 0 K (kcal/mol): -1425.652757316
Atomization energy at 298.15 K (kcal/mol): -1434.777993194
Atomization enthalpy at 298.15 K (kcal/mol): -1443.075544701
Atomization free energy at 298.15 K (kcal/mol): -1324.082895558