Molecule SMILES: CC12CCC1OCCO2
Rotational constants A, B, C (GHz): 2.30928, 1.78283, 1.40137
Dipole moment mu (Debye): 0.2448
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1042.2993
Zero-point vibrational energy (Hartree): 0.183775
Internal energy at 0 K (Hartree): -424.218853
Internal energy at 298.15 K (Hartree): -424.21079
Enthalpy at 298.15 K (Hartree): -424.209846
Free energy at 298.15 K (Hartree): -424.25087
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1982.3103436351
Atomization energy at 298.15 K (kcal/mol): -1995.914738755
Atomization enthalpy at 298.15 K (kcal/mol): -2007.7696387831
Atomization free energy at 298.15 K (kcal/mol): -1839.5194156671