Molecule SMILES: COC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.30697, 1.49176, 1.35692
Dipole moment mu (Debye): 1.1031
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1026.6746
Zero-point vibrational energy (Hartree): 0.160007
Internal energy at 0 K (Hartree): -385.863165
Internal energy at 298.15 K (Hartree): -385.855567
Enthalpy at 298.15 K (Hartree): -385.854623
Free energy at 298.15 K (Hartree): -385.895157
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1896.13139512
Atomization energy at 298.15 K (kcal/mol): -1908.251103946
Atomization enthalpy at 298.15 K (kcal/mol): -1918.920011964
Atomization free energy at 298.15 K (kcal/mol): -1766.951764871