Molecule SMILES: C1OC1C1C2CCC1O2
Rotational constants A, B, C (GHz): 3.5868, 1.14417, 1.13212
Dipole moment mu (Debye): 2.0473
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1161.7729
Zero-point vibrational energy (Hartree): 0.160975
Internal energy at 0 K (Hartree): -422.976186
Internal energy at 298.15 K (Hartree): -422.968812
Enthalpy at 298.15 K (Hartree): -422.967868
Free energy at 298.15 K (Hartree): -423.008577
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1830.3772370461
Atomization energy at 298.15 K (kcal/mol): -1842.636880379
Atomization enthalpy at 298.15 K (kcal/mol): -1853.305788397
Atomization free energy at 298.15 K (kcal/mol): -1701.191959216