Molecule SMILES: COC1(C)CC2OC2C1
Rotational constants A, B, C (GHz): 3.1191, 1.20394, 1.14819
Dipole moment mu (Debye): 2.5183
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1188.9498
Zero-point vibrational energy (Hartree): 0.181737
Internal energy at 0 K (Hartree): -424.209579
Internal energy at 298.15 K (Hartree): -424.200724
Enthalpy at 298.15 K (Hartree): -424.19978
Free energy at 298.15 K (Hartree): -424.243169
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1976.4908251691
Atomization energy at 298.15 K (kcal/mol): -1989.598233161
Atomization enthalpy at 298.15 K (kcal/mol): -2001.453133189
Atomization free energy at 298.15 K (kcal/mol): -1834.6869688581