Molecule SMILES: CC1CCCC(O)CO1
Rotational constants A, B, C (GHz): 2.64172, 1.20747, 0.93399
Dipole moment mu (Debye): 0.7135
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1336.6642
Zero-point vibrational energy (Hartree): 0.206586
Internal energy at 0 K (Hartree): -425.435298
Internal energy at 298.15 K (Hartree): -425.42597
Enthalpy at 298.15 K (Hartree): -425.425026
Free energy at 298.15 K (Hartree): -425.468932
Heat capacity at 298.15 K (cal/mol K): 36.443
Atomization energy at 0 K (kcal/mol): -2117.7889092261
Atomization energy at 298.15 K (kcal/mol): -2132.3766109491
Atomization enthalpy at 298.15 K (kcal/mol): -2145.417502987
Atomization free energy at 298.15 K (kcal/mol): -1962.6417015391