Molecule SMILES: ON=C1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.17509, 1.32792, 1.02798
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1163.8341
Zero-point vibrational energy (Hartree): 0.149309
Internal energy at 0 K (Hartree): -401.918378
Internal energy at 298.15 K (Hartree): -401.910657
Enthalpy at 298.15 K (Hartree): -401.909713
Free energy at 298.15 K (Hartree): -401.950463
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1782.173878193
Atomization energy at 298.15 K (kcal/mol): -1793.327223159
Atomization enthalpy at 298.15 K (kcal/mol): -1803.403135172
Atomization free energy at 298.15 K (kcal/mol): -1659.4299802481