Molecule SMILES: OCC1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.02667, 1.22699, 1.09005
Dipole moment mu (Debye): 1.2405
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1223.8907
Zero-point vibrational energy (Hartree): 0.208958
Internal energy at 0 K (Hartree): -388.285073
Internal energy at 298.15 K (Hartree): -388.276714
Enthalpy at 298.15 K (Hartree): -388.27577
Free energy at 298.15 K (Hartree): -388.317839
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -2160.1972224641
Atomization energy at 298.15 K (kcal/mol): -2175.3936079171
Atomization enthalpy at 298.15 K (kcal/mol): -2188.434499955
Atomization free energy at 298.15 K (kcal/mol): -2004.761360637