Molecule SMILES: O=C1CC2C3CC12C=C3
Rotational constants A, B, C (GHz): 3.51651, 1.50178, 1.47081
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 948.1889
Zero-point vibrational energy (Hartree): 0.136781
Internal energy at 0 K (Hartree): -384.599544
Internal energy at 298.15 K (Hartree): -384.592881
Enthalpy at 298.15 K (Hartree): -384.591937
Free energy at 298.15 K (Hartree): -384.630358
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1731.049464945
Atomization energy at 298.15 K (kcal/mol): -1741.9787891981
Atomization enthalpy at 298.15 K (kcal/mol): -1751.461705206
Atomization free energy at 298.15 K (kcal/mol): -1614.5015908661