Molecule SMILES: CC1C(C)C1(C)CCO
Rotational constants A, B, C (GHz): 2.70078, 0.8569, 0.80837
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1612.8325
Zero-point vibrational energy (Hartree): 0.226332
Internal energy at 0 K (Hartree): -389.482258
Internal energy at 298.15 K (Hartree): -389.470675
Enthalpy at 298.15 K (Hartree): -389.469731
Free energy at 298.15 K (Hartree): -389.518885
Heat capacity at 298.15 K (cal/mol K): 42.056
Atomization energy at 0 K (kcal/mol): -2283.5899647151
Atomization energy at 298.15 K (kcal/mol): -2298.5403666401
Atomization enthalpy at 298.15 K (kcal/mol): -2312.767250688
Atomization free energy at 298.15 K (kcal/mol): -2117.2059533651