Molecule SMILES: COC1(CC1O)C1CC1
Rotational constants A, B, C (GHz): 2.53073, 1.26925, 1.07491
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1239.8758
Zero-point vibrational energy (Hartree): 0.180501
Internal energy at 0 K (Hartree): -424.170398
Internal energy at 298.15 K (Hartree): -424.160751
Enthalpy at 298.15 K (Hartree): -424.159807
Free energy at 298.15 K (Hartree): -424.204775
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -1951.90439504
Atomization energy at 298.15 K (kcal/mol): -1964.5148159041
Atomization enthalpy at 298.15 K (kcal/mol): -1976.369715932
Atomization free energy at 298.15 K (kcal/mol): -1810.594388312