Molecule SMILES: CC1(C)CCC(O)C1
Rotational constants A, B, C (GHz): 3.16301, 1.61104, 1.46938
Dipole moment mu (Debye): 1.4118
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1004.6047
Zero-point vibrational energy (Hartree): 0.200348
Internal energy at 0 K (Hartree): -350.227642
Internal energy at 298.15 K (Hartree): -350.218829
Enthalpy at 298.15 K (Hartree): -350.217885
Free energy at 298.15 K (Hartree): -350.260305
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2028.0068040331
Atomization energy at 298.15 K (kcal/mol): -2042.0291201471
Atomization enthalpy at 298.15 K (kcal/mol): -2054.477643689
Atomization free energy at 298.15 K (kcal/mol): -1881.6334271841