Molecule SMILES: OC1COCC2CC1C2
Rotational constants A, B, C (GHz): 2.44664, 1.69586, 1.26253
Dipole moment mu (Debye): 0.238
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1064.8987
Zero-point vibrational energy (Hartree): 0.185062
Internal energy at 0 K (Hartree): -424.21201
Internal energy at 298.15 K (Hartree): -424.204185
Enthalpy at 298.15 K (Hartree): -424.203241
Free energy at 298.15 K (Hartree): -424.243821
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1978.0162995481
Atomization energy at 298.15 K (kcal/mol): -1991.77004181
Atomization enthalpy at 298.15 K (kcal/mol): -2003.624941838
Atomization free energy at 298.15 K (kcal/mol): -1835.0961047261