Molecule SMILES: COCC1CC2CC12O
Rotational constants A, B, C (GHz): 3.33469, 0.91619, 0.83255
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1474.358
Zero-point vibrational energy (Hartree): 0.180942
Internal energy at 0 K (Hartree): -424.178226
Internal energy at 298.15 K (Hartree): -424.168633
Enthalpy at 298.15 K (Hartree): -424.167688
Free energy at 298.15 K (Hartree): -424.213045
Heat capacity at 298.15 K (cal/mol K): 35.414
Atomization energy at 0 K (kcal/mol): -1956.8165354921
Atomization energy at 298.15 K (kcal/mol): -1969.4608418421
Atomization enthalpy at 298.15 K (kcal/mol): -1981.315114361
Atomization free energy at 298.15 K (kcal/mol): -1815.7838877421