Molecule SMILES: ON=C1CCC1OC=O
Rotational constants A, B, C (GHz): 2.6183, 1.04774, 0.78243
Dipole moment mu (Debye): 4.0523
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1393.7954
Zero-point vibrational energy (Hartree): 0.122014
Internal energy at 0 K (Hartree): -474.983798
Internal energy at 298.15 K (Hartree): -474.974781
Enthalpy at 298.15 K (Hartree): -474.973837
Free energy at 298.15 K (Hartree): -475.019415
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1550.216431361
Atomization energy at 298.15 K (kcal/mol): -1558.778164157
Atomization enthalpy at 298.15 K (kcal/mol): -1567.66808416
Atomization free energy at 298.15 K (kcal/mol): -1442.547809632