Molecule SMILES: CC12CC1C(O)CCO2
Rotational constants A, B, C (GHz): 2.64358, 1.52397, 1.19157
Dipole moment mu (Debye): 1.7608
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1119.6546
Zero-point vibrational energy (Hartree): 0.182956
Internal energy at 0 K (Hartree): -424.21685
Internal energy at 298.15 K (Hartree): -424.208252
Enthalpy at 298.15 K (Hartree): -424.207308
Free energy at 298.15 K (Hartree): -424.249524
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1981.0534431081
Atomization energy at 298.15 K (kcal/mol): -1994.3221209131
Atomization enthalpy at 298.15 K (kcal/mol): -2006.1770209411
Atomization free energy at 298.15 K (kcal/mol): -1838.6747885531