Molecule SMILES: CC(C)C1OCC=C1
Rotational constants A, B, C (GHz): 3.85574, 1.53039, 1.17797
Dipole moment mu (Debye): 1.4224
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1069.7004
Zero-point vibrational energy (Hartree): 0.176577
Internal energy at 0 K (Hartree): -349.015487
Internal energy at 298.15 K (Hartree): -349.007007
Enthalpy at 298.15 K (Hartree): -349.006063
Free energy at 298.15 K (Hartree): -349.048565
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1895.220252052
Atomization energy at 298.15 K (kcal/mol): -1907.674423175
Atomization enthalpy at 298.15 K (kcal/mol): -1918.936954707
Atomization free energy at 298.15 K (kcal/mol): -1762.47825321