Molecule SMILES: OC1CN2C1COC2=O
Rotational constants A, B, C (GHz): 2.65059, 1.71729, 1.39938
Dipole moment mu (Debye): 5.3714
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 950.5157
Zero-point vibrational energy (Hartree): 0.126112
Internal energy at 0 K (Hartree): -475.039477
Internal energy at 298.15 K (Hartree): -475.032047
Enthalpy at 298.15 K (Hartree): -475.031103
Free energy at 298.15 K (Hartree): -475.07183
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1585.155504972
Atomization energy at 298.15 K (kcal/mol): -1594.713094551
Atomization enthalpy at 298.15 K (kcal/mol): -1603.603014554
Atomization free energy at 298.15 K (kcal/mol): -1475.438693867