Molecule SMILES: COC1C2(C)CCC12C
Rotational constants A, B, C (GHz): 2.06367, 1.37651, 1.25313
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1233.2031
Zero-point vibrational energy (Hartree): 0.203852
Internal energy at 0 K (Hartree): -388.263688
Internal energy at 298.15 K (Hartree): -388.253556
Enthalpy at 298.15 K (Hartree): -388.252612
Free energy at 298.15 K (Hartree): -388.298127
Heat capacity at 298.15 K (cal/mol K): 37.801
Atomization energy at 0 K (kcal/mol): -2146.7779424991
Atomization energy at 298.15 K (kcal/mol): -2160.8617544951
Atomization enthalpy at 298.15 K (kcal/mol): -2173.902646533
Atomization free energy at 298.15 K (kcal/mol): -1992.3919032291