Molecule SMILES: CC1CC2OCC2C1O
Rotational constants A, B, C (GHz): 2.20074, 1.76489, 1.41437
Dipole moment mu (Debye): 2.4176
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1038.3618
Zero-point vibrational energy (Hartree): 0.184055
Internal energy at 0 K (Hartree): -424.21916
Internal energy at 298.15 K (Hartree): -424.210795
Enthalpy at 298.15 K (Hartree): -424.209851
Free energy at 298.15 K (Hartree): -424.251681
Heat capacity at 298.15 K (cal/mol K): 32.957
Atomization energy at 0 K (kcal/mol): -1982.5029888981
Atomization energy at 298.15 K (kcal/mol): -1995.9178763001
Atomization enthalpy at 298.15 K (kcal/mol): -2007.7727763281
Atomization free energy at 298.15 K (kcal/mol): -1840.028325466