Molecule SMILES: CCC1CC1COC
Rotational constants A, B, C (GHz): 4.92326, 0.86104, 0.7965
Dipole moment mu (Debye): 1.035
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1530.6637
Zero-point vibrational energy (Hartree): 0.198853
Internal energy at 0 K (Hartree): -350.183931
Internal energy at 298.15 K (Hartree): -350.174104
Enthalpy at 298.15 K (Hartree): -350.17316
Free energy at 298.15 K (Hartree): -350.219305
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -2000.577758134
Atomization energy at 298.15 K (kcal/mol): -2013.9637801221
Atomization enthalpy at 298.15 K (kcal/mol): -2026.412303664
Atomization free energy at 298.15 K (kcal/mol): -1855.9055581841