Molecule SMILES: COC1C(C)CC11CO1
Rotational constants A, B, C (GHz): 2.15015, 1.47909, 1.06351
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1227.8495
Zero-point vibrational energy (Hartree): 0.180565
Internal energy at 0 K (Hartree): -424.185598
Internal energy at 298.15 K (Hartree): -424.176071
Enthalpy at 298.15 K (Hartree): -424.175127
Free energy at 298.15 K (Hartree): -424.219951
Heat capacity at 298.15 K (cal/mol K): 35.205
Atomization energy at 0 K (kcal/mol): -1961.4425318401
Atomization energy at 298.15 K (kcal/mol): -1974.1282537841
Atomization enthalpy at 298.15 K (kcal/mol): -1985.983153812
Atomization free energy at 298.15 K (kcal/mol): -1820.117464896