Molecule SMILES: C1CC=C2C3OC3C2C1
Rotational constants A, B, C (GHz): 3.30603, 1.51037, 1.21484
Dipole moment mu (Debye): 1.6515
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1056.9746
Zero-point vibrational energy (Hartree): 0.16127
Internal energy at 0 K (Hartree): -385.850053
Internal energy at 298.15 K (Hartree): -385.842707
Enthalpy at 298.15 K (Hartree): -385.841763
Free energy at 298.15 K (Hartree): -385.882233
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1887.9034971121
Atomization energy at 298.15 K (kcal/mol): -1900.1813382061
Atomization enthalpy at 298.15 K (kcal/mol): -1910.850246224
Atomization free energy at 298.15 K (kcal/mol): -1758.841838555