Molecule SMILES: CC1C2CC1(O)CCO2
Rotational constants A, B, C (GHz): 2.45148, 1.71035, 1.28355
Dipole moment mu (Debye): 1.6612
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1065.9745
Zero-point vibrational energy (Hartree): 0.183366
Internal energy at 0 K (Hartree): -424.216483
Internal energy at 298.15 K (Hartree): -424.20809
Enthalpy at 298.15 K (Hartree): -424.207146
Free energy at 298.15 K (Hartree): -424.248695
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1980.8231473051
Atomization energy at 298.15 K (kcal/mol): -1994.2204644551
Atomization enthalpy at 298.15 K (kcal/mol): -2006.0753644831
Atomization free energy at 298.15 K (kcal/mol): -1838.1545835921