Molecule SMILES: COC1CC2C(C)OC12
Rotational constants A, B, C (GHz): 3.0677, 1.12289, 1.10317
Dipole moment mu (Debye): 2.4992
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1259.2276
Zero-point vibrational energy (Hartree): 0.181592
Internal energy at 0 K (Hartree): -424.180848
Internal energy at 298.15 K (Hartree): -424.171801
Enthalpy at 298.15 K (Hartree): -424.170856
Free energy at 298.15 K (Hartree): -424.215195
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1958.4618640901
Atomization energy at 298.15 K (kcal/mol): -1971.4487903541
Atomization enthalpy at 298.15 K (kcal/mol): -1983.303062873
Atomization free energy at 298.15 K (kcal/mol): -1817.1330320921