Molecule SMILES: CCC12CCOC1C2O
Rotational constants A, B, C (GHz): 2.524, 1.36577, 1.15624
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1181.3103
Zero-point vibrational energy (Hartree): 0.182803
Internal energy at 0 K (Hartree): -424.213303
Internal energy at 298.15 K (Hartree): -424.20444
Enthalpy at 298.15 K (Hartree): -424.203496
Free energy at 298.15 K (Hartree): -424.246676
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1978.8276686851
Atomization energy at 298.15 K (kcal/mol): -1991.930056605
Atomization enthalpy at 298.15 K (kcal/mol): -2003.784956633
Atomization free energy at 298.15 K (kcal/mol): -1836.887642921