Molecule SMILES: CC12OCCC1CC2O
Rotational constants A, B, C (GHz): 2.04279, 1.73218, 1.56723
Dipole moment mu (Debye): 2.3675
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1038.0799
Zero-point vibrational energy (Hartree): 0.182941
Internal energy at 0 K (Hartree): -424.225411
Internal energy at 298.15 K (Hartree): -424.216841
Enthalpy at 298.15 K (Hartree): -424.215897
Free energy at 298.15 K (Hartree): -424.258171
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1986.4255476571
Atomization energy at 298.15 K (kcal/mol): -1999.7117957141
Atomization enthalpy at 298.15 K (kcal/mol): -2011.566695742
Atomization free energy at 298.15 K (kcal/mol): -1844.100858876