Molecule SMILES: CC1C2CC1(O)C2(C)O
Rotational constants A, B, C (GHz): 2.43209, 1.41206, 1.34045
Dipole moment mu (Debye): 1.7499
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1121.027
Zero-point vibrational energy (Hartree): 0.180561
Internal energy at 0 K (Hartree): -424.177889
Internal energy at 298.15 K (Hartree): -424.168339
Enthalpy at 298.15 K (Hartree): -424.167395
Free energy at 298.15 K (Hartree): -424.211246
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -1956.6050649591
Atomization energy at 298.15 K (kcal/mol): -1969.2763541961
Atomization enthalpy at 298.15 K (kcal/mol): -1981.131254224
Atomization free energy at 298.15 K (kcal/mol): -1814.6549990511