Molecule SMILES: C1CC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 4.64803, 1.99623, 1.67345
Dipole moment mu (Debye): 1.4937
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 792.9232
Zero-point vibrational energy (Hartree): 0.132019
Internal energy at 0 K (Hartree): -346.543223
Internal energy at 298.15 K (Hartree): -346.537168
Enthalpy at 298.15 K (Hartree): -346.536224
Free energy at 298.15 K (Hartree): -346.57317
Heat capacity at 298.15 K (cal/mol K): 24.527
Atomization energy at 0 K (kcal/mol): -1599.555581504
Atomization energy at 298.15 K (kcal/mol): -1609.9772509761
Atomization enthalpy at 298.15 K (kcal/mol): -1618.867798488
Atomization free energy at 298.15 K (kcal/mol): -1491.590775527