Molecule SMILES: ON=C1CC2CC2C1
Rotational constants A, B, C (GHz): 4.6301, 1.51494, 1.32155
Dipole moment mu (Debye): 0.8502
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 948.1058
Zero-point vibrational energy (Hartree): 0.143335
Internal energy at 0 K (Hartree): -363.826812
Internal energy at 298.15 K (Hartree): -363.819738
Enthalpy at 298.15 K (Hartree): -363.818794
Free energy at 298.15 K (Hartree): -363.858035
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1628.563440047
Atomization energy at 298.15 K (kcal/mol): -1639.233603083
Atomization enthalpy at 298.15 K (kcal/mol): -1648.7171466
Atomization free energy at 298.15 K (kcal/mol): -1514.405747749