Molecule SMILES: COC1CC1(C)CO
Rotational constants A, B, C (GHz): 3.27112, 1.34198, 1.12113
Dipole moment mu (Debye): 1.5842
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1145.436
Zero-point vibrational energy (Hartree): 0.174701
Internal energy at 0 K (Hartree): -386.111048
Internal energy at 298.15 K (Hartree): -386.1015
Enthalpy at 298.15 K (Hartree): -386.100555
Free energy at 298.15 K (Hartree): -386.145018
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1818.509786838
Atomization energy at 298.15 K (kcal/mol): -1830.2931508401
Atomization enthalpy at 298.15 K (kcal/mol): -1841.555054863
Atomization free energy at 298.15 K (kcal/mol): -1686.071502352