Molecule SMILES: OCCCC1CC1C=O
Rotational constants A, B, C (GHz): 4.21569, 0.57058, 0.52667
Dipole moment mu (Debye): 2.7772
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2052.2564
Zero-point vibrational energy (Hartree): 0.18059
Internal energy at 0 K (Hartree): -424.219752
Internal energy at 298.15 K (Hartree): -424.209462
Enthalpy at 298.15 K (Hartree): -424.208518
Free energy at 298.15 K (Hartree): -424.25629
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1982.8744742261
Atomization energy at 298.15 K (kcal/mol): -1995.0814068031
Atomization enthalpy at 298.15 K (kcal/mol): -2006.936306831
Atomization free energy at 298.15 K (kcal/mol): -1842.920514447