Molecule SMILES: CC1C2CC1(CCO)O2
Rotational constants A, B, C (GHz): 3.23853, 0.9478, 0.84977
Dipole moment mu (Debye): 1.8404
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1440.3058
Zero-point vibrational energy (Hartree): 0.181082
Internal energy at 0 K (Hartree): -424.157293
Internal energy at 298.15 K (Hartree): -424.147875
Enthalpy at 298.15 K (Hartree): -424.146931
Free energy at 298.15 K (Hartree): -424.191889
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1943.6808895951
Atomization energy at 298.15 K (kcal/mol): -1956.4350100201
Atomization enthalpy at 298.15 K (kcal/mol): -1968.289910048
Atomization free energy at 298.15 K (kcal/mol): -1802.5083073381