Molecule SMILES: C1CC2CCCOC2O1
Rotational constants A, B, C (GHz): 3.11398, 1.4607, 1.06575
Dipole moment mu (Debye): 2.8173
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1156.0255
Zero-point vibrational energy (Hartree): 0.186195
Internal energy at 0 K (Hartree): -424.242148
Internal energy at 298.15 K (Hartree): -424.234583
Enthalpy at 298.15 K (Hartree): -424.233639
Free energy at 298.15 K (Hartree): -424.274242
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1996.9281657901
Atomization energy at 298.15 K (kcal/mol): -2010.8450603921
Atomization enthalpy at 298.15 K (kcal/mol): -2022.69996042
Atomization free energy at 298.15 K (kcal/mol): -1854.1855560151