Molecule SMILES: ON=C1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.0241, 1.49634, 1.31834
Dipole moment mu (Debye): 1.2046
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1022.7547
Zero-point vibrational energy (Hartree): 0.149286
Internal energy at 0 K (Hartree): -401.861083
Internal energy at 298.15 K (Hartree): -401.853924
Enthalpy at 298.15 K (Hartree): -401.85298
Free energy at 298.15 K (Hartree): -401.892463
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1746.220750038
Atomization energy at 298.15 K (kcal/mol): -1757.726755062
Atomization enthalpy at 298.15 K (kcal/mol): -1767.802667075
Atomization free energy at 298.15 K (kcal/mol): -1623.0344582481