Molecule SMILES: CCC1C(CC)C1(C)O
Rotational constants A, B, C (GHz): 1.68564, 1.26355, 0.90382
Dipole moment mu (Debye): 1.3779
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1491.0816
Zero-point vibrational energy (Hartree): 0.226058
Internal energy at 0 K (Hartree): -389.488546
Internal energy at 298.15 K (Hartree): -389.477136
Enthalpy at 298.15 K (Hartree): -389.476192
Free energy at 298.15 K (Hartree): -389.524937
Heat capacity at 298.15 K (cal/mol K): 42.123
Atomization energy at 0 K (kcal/mol): -2287.5357413071
Atomization energy at 298.15 K (kcal/mol): -2302.5947022891
Atomization enthalpy at 298.15 K (kcal/mol): -2316.821586337
Atomization free energy at 298.15 K (kcal/mol): -2121.0036378331