Molecule SMILES: OCC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 4.00177, 1.04193, 0.96004
Dipole moment mu (Debye): 2.4623
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1265.1189
Zero-point vibrational energy (Hartree): 0.159131
Internal energy at 0 K (Hartree): -422.933683
Internal energy at 298.15 K (Hartree): -422.92553
Enthalpy at 298.15 K (Hartree): -422.924586
Free energy at 298.15 K (Hartree): -422.966594
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1803.706222019
Atomization energy at 298.15 K (kcal/mol): -1815.477035841
Atomization enthalpy at 298.15 K (kcal/mol): -1826.145943859
Atomization free energy at 298.15 K (kcal/mol): -1674.8472488691