Molecule SMILES: CC1(C)CC1(O)CCO
Rotational constants A, B, C (GHz): 2.9545, 0.90875, 0.79819
Dipole moment mu (Debye): 0.4818
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1540.0893
Zero-point vibrational energy (Hartree): 0.202337
Internal energy at 0 K (Hartree): -425.411567
Internal energy at 298.15 K (Hartree): -425.400406
Enthalpy at 298.15 K (Hartree): -425.399461
Free energy at 298.15 K (Hartree): -425.447542
Heat capacity at 298.15 K (cal/mol K): 41.186
Atomization energy at 0 K (kcal/mol): -2102.8974931471
Atomization energy at 298.15 K (kcal/mol): -2116.334970873
Atomization enthalpy at 298.15 K (kcal/mol): -2129.375235402
Atomization free energy at 298.15 K (kcal/mol): -1949.2192840291