Molecule SMILES: CC1OCCC1CC=O
Rotational constants A, B, C (GHz): 2.99504, 0.98731, 0.81949
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1426.715
Zero-point vibrational energy (Hartree): 0.181616
Internal energy at 0 K (Hartree): -424.245439
Internal energy at 298.15 K (Hartree): -424.23592
Enthalpy at 298.15 K (Hartree): -424.234976
Free energy at 298.15 K (Hartree): -424.281063
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1998.993297909
Atomization energy at 298.15 K (kcal/mol): -2011.6840399251
Atomization enthalpy at 298.15 K (kcal/mol): -2023.538939953
Atomization free energy at 298.15 K (kcal/mol): -1858.4657949041