Molecule SMILES: C1CC=CCC2OC2C1
Rotational constants A, B, C (GHz): 2.09146, 1.91083, 1.26234
Dipole moment mu (Debye): 1.4767
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1079.0793
Zero-point vibrational energy (Hartree): 0.185061
Internal energy at 0 K (Hartree): -387.075095
Internal energy at 298.15 K (Hartree): -387.067096
Enthalpy at 298.15 K (Hartree): -387.066152
Free energy at 298.15 K (Hartree): -387.107523
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -2028.776757576
Atomization energy at 298.15 K (kcal/mol): -2042.4219407811
Atomization enthalpy at 298.15 K (kcal/mol): -2054.276840809
Atomization free energy at 298.15 K (kcal/mol): -1886.4997594791