Molecule SMILES: CC12CC1OCCC2O
Rotational constants A, B, C (GHz): 2.1578, 1.75759, 1.21942
Dipole moment mu (Debye): 1.9348
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1103.6438
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -424.216479
Internal energy at 298.15 K (Hartree): -424.207757
Enthalpy at 298.15 K (Hartree): -424.206813
Free energy at 298.15 K (Hartree): -424.249261
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1980.8206372691
Atomization energy at 298.15 K (kcal/mol): -1994.0115039581
Atomization enthalpy at 298.15 K (kcal/mol): -2005.8664039861
Atomization free energy at 298.15 K (kcal/mol): -1838.509753686