Molecule SMILES: OC1COCC2CC2C1
Rotational constants A, B, C (GHz): 2.56807, 1.43278, 1.00739
Dipole moment mu (Debye): 0.3939
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1204.3542
Zero-point vibrational energy (Hartree): 0.184651
Internal energy at 0 K (Hartree): -424.211244
Internal energy at 298.15 K (Hartree): -424.203048
Enthalpy at 298.15 K (Hartree): -424.202104
Free energy at 298.15 K (Hartree): -424.243591
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1977.5356276541
Atomization energy at 298.15 K (kcal/mol): -1991.0565640771
Atomization enthalpy at 298.15 K (kcal/mol): -2002.911464105
Atomization free energy at 298.15 K (kcal/mol): -1834.951777656