Molecule SMILES: C1OC2C1C21CCCO1
Rotational constants A, B, C (GHz): 3.92712, 1.28106, 1.15311
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1111.4285
Zero-point vibrational energy (Hartree): 0.160375
Internal energy at 0 K (Hartree): -422.978324
Internal energy at 298.15 K (Hartree): -422.970705
Enthalpy at 298.15 K (Hartree): -422.96976
Free energy at 298.15 K (Hartree): -423.010944
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1831.7188512881
Atomization energy at 298.15 K (kcal/mol): -1843.824754916
Atomization enthalpy at 298.15 K (kcal/mol): -1854.493035425
Atomization free energy at 298.15 K (kcal/mol): -1702.6772730191