Molecule SMILES: C1CC2C1C21OCC=C1
Rotational constants A, B, C (GHz): 3.98862, 1.34418, 1.20239
Dipole moment mu (Debye): 1.2803
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1086.716
Zero-point vibrational energy (Hartree): 0.160597
Internal energy at 0 K (Hartree): -385.860036
Internal energy at 298.15 K (Hartree): -385.852624
Enthalpy at 298.15 K (Hartree): -385.85168
Free energy at 298.15 K (Hartree): -385.891983
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1894.167919459
Atomization energy at 298.15 K (kcal/mol): -1906.4043449591
Atomization enthalpy at 298.15 K (kcal/mol): -1917.073252977
Atomization free energy at 298.15 K (kcal/mol): -1764.960051305