Molecule SMILES: CC1OCC2CC1C2O
Rotational constants A, B, C (GHz): 2.49486, 1.57623, 1.27384
Dipole moment mu (Debye): 1.3943
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1086.1255
Zero-point vibrational energy (Hartree): 0.183682
Internal energy at 0 K (Hartree): -424.213029
Internal energy at 298.15 K (Hartree): -424.204672
Enthalpy at 298.15 K (Hartree): -424.203727
Free energy at 298.15 K (Hartree): -424.245576
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1978.6557312191
Atomization energy at 298.15 K (kcal/mol): -1992.0756386931
Atomization enthalpy at 298.15 K (kcal/mol): -2003.929911212
Atomization free energy at 298.15 K (kcal/mol): -1836.1973830211