Molecule SMILES: O=CC1(CO1)C1CCC1
Rotational constants A, B, C (GHz): 2.49869, 1.37894, 1.02767
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1199.4791
Zero-point vibrational energy (Hartree): 0.158105
Internal energy at 0 K (Hartree): -423.003168
Internal energy at 298.15 K (Hartree): -422.994483
Enthalpy at 298.15 K (Hartree): -422.993539
Free energy at 298.15 K (Hartree): -423.037184
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1847.3086848841
Atomization energy at 298.15 K (kcal/mol): -1858.7456639181
Atomization enthalpy at 298.15 K (kcal/mol): -1869.414571936
Atomization free energy at 298.15 K (kcal/mol): -1719.1431091791