Molecule SMILES: CC1OC1CCCCO
Rotational constants A, B, C (GHz): 5.14412, 0.4971, 0.47973
Dipole moment mu (Debye): 1.0059
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 2317.4286
Zero-point vibrational energy (Hartree): 0.203382
Internal energy at 0 K (Hartree): -425.408529
Internal energy at 298.15 K (Hartree): -425.397502
Enthalpy at 298.15 K (Hartree): -425.396558
Free energy at 298.15 K (Hartree): -425.44623
Heat capacity at 298.15 K (cal/mol K): 38.639
Atomization energy at 0 K (kcal/mol): -2100.9911208051
Atomization energy at 298.15 K (kcal/mol): -2114.5126847371
Atomization enthalpy at 298.15 K (kcal/mol): -2127.553576775
Atomization free energy at 298.15 K (kcal/mol): -1948.3959922211