Molecule SMILES: C1CC2=C3C1OC3CC2
Rotational constants A, B, C (GHz): 2.78048, 2.05293, 1.38543
Dipole moment mu (Debye): 1.4007
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 957.4207
Zero-point vibrational energy (Hartree): 0.162239
Internal energy at 0 K (Hartree): -385.848875
Internal energy at 298.15 K (Hartree): -385.841956
Enthalpy at 298.15 K (Hartree): -385.841012
Free energy at 298.15 K (Hartree): -385.880202
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1887.1642915101
Atomization energy at 298.15 K (kcal/mol): -1899.7100789471
Atomization enthalpy at 298.15 K (kcal/mol): -1910.378986965
Atomization free energy at 298.15 K (kcal/mol): -1757.5673677761