Molecule SMILES: COCC1(CCCC1)O
Rotational constants A, B, C (GHz): 3.54328, 0.9269, 0.903
Dipole moment mu (Debye): 1.9737
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1451.5087
Zero-point vibrational energy (Hartree): 0.205791
Internal energy at 0 K (Hartree): -425.435571
Internal energy at 298.15 K (Hartree): -425.425793
Enthalpy at 298.15 K (Hartree): -425.424849
Free energy at 298.15 K (Hartree): -425.47061
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -2117.960219183
Atomization energy at 298.15 K (kcal/mol): -2132.2655418561
Atomization enthalpy at 298.15 K (kcal/mol): -2145.306433894
Atomization free energy at 298.15 K (kcal/mol): -1963.694661641