Molecule SMILES: CCCC1OC1CCO
Rotational constants A, B, C (GHz): 3.28759, 0.622, 0.56692
Dipole moment mu (Debye): 0.7518
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 2049.0218
Zero-point vibrational energy (Hartree): 0.203651
Internal energy at 0 K (Hartree): -425.408389
Internal energy at 298.15 K (Hartree): -425.397456
Enthalpy at 298.15 K (Hartree): -425.396512
Free energy at 298.15 K (Hartree): -425.445747
Heat capacity at 298.15 K (cal/mol K): 38.535
Atomization energy at 0 K (kcal/mol): -2100.9032695451
Atomization energy at 298.15 K (kcal/mol): -2114.483819323
Atomization enthalpy at 298.15 K (kcal/mol): -2127.524711361
Atomization free energy at 298.15 K (kcal/mol): -1948.092905374