Molecule SMILES: CC12CC(CCC1O)O2
Rotational constants A, B, C (GHz): 2.27533, 1.90249, 1.28875
Dipole moment mu (Debye): 1.8371
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1053.0013
Zero-point vibrational energy (Hartree): 0.183552
Internal energy at 0 K (Hartree): -424.227388
Internal energy at 298.15 K (Hartree): -424.219046
Enthalpy at 298.15 K (Hartree): -424.218102
Free energy at 298.15 K (Hartree): -424.259624
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1987.6661329501
Atomization energy at 298.15 K (kcal/mol): -2001.0954530591
Atomization enthalpy at 298.15 K (kcal/mol): -2012.950353087
Atomization free energy at 298.15 K (kcal/mol): -1845.0126294531