Molecule SMILES: OC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.72346, 2.93915, 2.51958
Dipole moment mu (Debye): 1.2762
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 597.6453
Zero-point vibrational energy (Hartree): 0.126188
Internal energy at 0 K (Hartree): -308.480308
Internal energy at 298.15 K (Hartree): -308.474602
Enthalpy at 298.15 K (Hartree): -308.473658
Free energy at 298.15 K (Hartree): -308.50924
Heat capacity at 298.15 K (cal/mol K): 23.618
Atomization energy at 0 K (kcal/mol): -1463.923903717
Atomization energy at 298.15 K (kcal/mol): -1473.675393577
Atomization enthalpy at 298.15 K (kcal/mol): -1481.973572593
Atomization free energy at 298.15 K (kcal/mol): -1364.44929451