Molecule SMILES: CC1(C)CCC(CO)O1
Rotational constants A, B, C (GHz): 2.63773, 1.1263, 0.99092
Dipole moment mu (Debye): 2.7442
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1342.4734
Zero-point vibrational energy (Hartree): 0.204958
Internal energy at 0 K (Hartree): -425.447124
Internal energy at 298.15 K (Hartree): -425.437237
Enthalpy at 298.15 K (Hartree): -425.436292
Free energy at 298.15 K (Hartree): -425.482161
Heat capacity at 298.15 K (cal/mol K): 37.658
Atomization energy at 0 K (kcal/mol): -2125.2098306601
Atomization energy at 298.15 K (kcal/mol): -2139.4467548521
Atomization enthalpy at 298.15 K (kcal/mol): -2152.487019381
Atomization free energy at 298.15 K (kcal/mol): -1970.9430181001