Molecule SMILES: CC1(CCCCO)CO1
Rotational constants A, B, C (GHz): 4.4692, 0.55502, 0.53611
Dipole moment mu (Debye): 1.339
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 2111.4253
Zero-point vibrational energy (Hartree): 0.203281
Internal energy at 0 K (Hartree): -425.408515
Internal energy at 298.15 K (Hartree): -425.397607
Enthalpy at 298.15 K (Hartree): -425.396663
Free energy at 298.15 K (Hartree): -425.445618
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -2100.9823356791
Atomization energy at 298.15 K (kcal/mol): -2114.5785731821
Atomization enthalpy at 298.15 K (kcal/mol): -2127.61946522
Atomization free energy at 298.15 K (kcal/mol): -1948.0119567131