Molecule SMILES: OCC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.45186, 1.40999, 1.05597
Dipole moment mu (Debye): 2.4696
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1171.842
Zero-point vibrational energy (Hartree): 0.158714
Internal energy at 0 K (Hartree): -422.96157
Internal energy at 298.15 K (Hartree): -422.953168
Enthalpy at 298.15 K (Hartree): -422.952224
Free energy at 298.15 K (Hartree): -422.994723
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1821.2055655021
Atomization energy at 298.15 K (kcal/mol): -1832.820129583
Atomization enthalpy at 298.15 K (kcal/mol): -1843.489037601
Atomization free energy at 298.15 K (kcal/mol): -1692.4984495301