Molecule SMILES: CC12CC1(O)CCCO2
Rotational constants A, B, C (GHz): 2.2652, 1.76978, 1.25497
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1086.809
Zero-point vibrational energy (Hartree): 0.182205
Internal energy at 0 K (Hartree): -424.221717
Internal energy at 298.15 K (Hartree): -424.212916
Enthalpy at 298.15 K (Hartree): -424.211972
Free energy at 298.15 K (Hartree): -424.254427
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -1984.1075294111
Atomization energy at 298.15 K (kcal/mol): -1997.248822889
Atomization enthalpy at 298.15 K (kcal/mol): -2009.103722917
Atomization free energy at 298.15 K (kcal/mol): -1841.7514651801