Molecule SMILES: CN1CC1C1OCC1=O
Rotational constants A, B, C (GHz): 2.84616, 1.29706, 1.07809
Dipole moment mu (Debye): 0.9644
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1162.4271
Zero-point vibrational energy (Hartree): 0.146068
Internal energy at 0 K (Hartree): -439.036593
Internal energy at 298.15 K (Hartree): -439.027955
Enthalpy at 298.15 K (Hartree): -439.027011
Free energy at 298.15 K (Hartree): -439.070352
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1719.679001865
Atomization energy at 298.15 K (kcal/mol): -1730.2562935691
Atomization enthalpy at 298.15 K (kcal/mol): -1740.332205582
Atomization free energy at 298.15 K (kcal/mol): -1597.729530314