Molecule SMILES: NC12CC1OCOC2=O
Rotational constants A, B, C (GHz): 2.33021, 1.98251, 1.30306
Dipole moment mu (Debye): 3.0115
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 966.3393
Zero-point vibrational energy (Hartree): 0.125239
Internal energy at 0 K (Hartree): -475.025797
Internal energy at 298.15 K (Hartree): -475.018002
Enthalpy at 298.15 K (Hartree): -475.017058
Free energy at 298.15 K (Hartree): -475.058122
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1576.5711818521
Atomization energy at 298.15 K (kcal/mol): -1585.899730646
Atomization enthalpy at 298.15 K (kcal/mol): -1594.789650649
Atomization free energy at 298.15 K (kcal/mol): -1466.836800495