Molecule SMILES: COCC12CC1(O)CC2
Rotational constants A, B, C (GHz): 2.95663, 1.17513, 1.00581
Dipole moment mu (Debye): 2.6744
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1285.0822
Zero-point vibrational energy (Hartree): 0.181296
Internal energy at 0 K (Hartree): -424.182799
Internal energy at 298.15 K (Hartree): -424.173369
Enthalpy at 298.15 K (Hartree): -424.172424
Free energy at 298.15 K (Hartree): -424.217059
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -1959.6861341491
Atomization energy at 298.15 K (kcal/mol): -1972.4327244661
Atomization enthalpy at 298.15 K (kcal/mol): -1984.286996985
Atomization free energy at 298.15 K (kcal/mol): -1818.302708868