Molecule SMILES: CC12CC1OCC2CO
Rotational constants A, B, C (GHz): 2.41041, 1.36746, 1.03815
Dipole moment mu (Debye): 1.0317
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1221.2491
Zero-point vibrational energy (Hartree): 0.182501
Internal energy at 0 K (Hartree): -424.209788
Internal energy at 298.15 K (Hartree): -424.200707
Enthalpy at 298.15 K (Hartree): -424.199763
Free energy at 298.15 K (Hartree): -424.243413
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1976.6219745501
Atomization energy at 298.15 K (kcal/mol): -1989.5875655081
Atomization enthalpy at 298.15 K (kcal/mol): -2001.4424655361
Atomization free energy at 298.15 K (kcal/mol): -1834.840081054