Molecule SMILES: ON=C1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.25934, 1.27839, 1.19273
Dipole moment mu (Debye): 1.0455
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1125.959
Zero-point vibrational energy (Hartree): 0.173933
Internal energy at 0 K (Hartree): -403.137271
Internal energy at 298.15 K (Hartree): -403.129731
Enthalpy at 298.15 K (Hartree): -403.128787
Free energy at 298.15 K (Hartree): -403.169129
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1919.188585816
Atomization energy at 298.15 K (kcal/mol): -1932.232615399
Atomization enthalpy at 298.15 K (kcal/mol): -1943.494519422
Atomization free energy at 298.15 K (kcal/mol): -1782.931281556