Molecule SMILES: CC(C1CO1)C1CC1O
Rotational constants A, B, C (GHz): 2.79629, 1.08146, 0.91545
Dipole moment mu (Debye): 2.3123
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1354.262
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -424.18281
Internal energy at 298.15 K (Hartree): -424.173181
Enthalpy at 298.15 K (Hartree): -424.172237
Free energy at 298.15 K (Hartree): -424.217704
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1959.6930367481
Atomization energy at 298.15 K (kcal/mol): -1972.314752774
Atomization enthalpy at 298.15 K (kcal/mol): -1984.169652802
Atomization free energy at 298.15 K (kcal/mol): -1818.7074521731