Molecule SMILES: CC1C2OC1C21CCC1
Rotational constants A, B, C (GHz): 4.02907, 1.19407, 1.05586
Dipole moment mu (Debye): 1.8447
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1220.9473
Zero-point vibrational energy (Hartree): 0.182319
Internal energy at 0 K (Hartree): -387.011271
Internal energy at 298.15 K (Hartree): -387.00308
Enthalpy at 298.15 K (Hartree): -387.002136
Free energy at 298.15 K (Hartree): -387.043836
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1988.7266231601
Atomization energy at 298.15 K (kcal/mol): -2002.251324637
Atomization enthalpy at 298.15 K (kcal/mol): -2014.106224665
Atomization free energy at 298.15 K (kcal/mol): -1846.535593796