Molecule SMILES: CC1C2CCC12CCO
Rotational constants A, B, C (GHz): 2.90598, 0.94526, 0.84397
Dipole moment mu (Debye): 1.2281
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1489.1745
Zero-point vibrational energy (Hartree): 0.205374
Internal energy at 0 K (Hartree): -388.261199
Internal energy at 298.15 K (Hartree): -388.251394
Enthalpy at 298.15 K (Hartree): -388.25045
Free energy at 298.15 K (Hartree): -388.296015
Heat capacity at 298.15 K (cal/mol K): 36.9
Atomization energy at 0 K (kcal/mol): -2145.216072598
Atomization energy at 298.15 K (kcal/mol): -2159.5050800371
Atomization enthalpy at 298.15 K (kcal/mol): -2172.545972075
Atomization free energy at 298.15 K (kcal/mol): -1991.0666042211