Molecule SMILES: CCCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.5407, 0.82846, 0.80322
Dipole moment mu (Debye): 2.0361
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1546.1239
Zero-point vibrational energy (Hartree): 0.181487
Internal energy at 0 K (Hartree): -424.258051
Internal energy at 298.15 K (Hartree): -424.248591
Enthalpy at 298.15 K (Hartree): -424.247647
Free energy at 298.15 K (Hartree): -424.293285
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -2006.9074414171
Atomization energy at 298.15 K (kcal/mol): -2019.6352064641
Atomization enthalpy at 298.15 K (kcal/mol): -2031.490106492
Atomization free energy at 298.15 K (kcal/mol): -1866.1352099021