Molecule SMILES: ON=C1CCC2CC2C1
Rotational constants A, B, C (GHz): 2.94886, 1.27099, 1.09121
Dipole moment mu (Debye): 0.8729
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1179.8428
Zero-point vibrational energy (Hartree): 0.172993
Internal energy at 0 K (Hartree): -403.114185
Internal energy at 298.15 K (Hartree): -403.106053
Enthalpy at 298.15 K (Hartree): -403.105109
Free energy at 298.15 K (Hartree): -403.146906
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1904.701913042
Atomization energy at 298.15 K (kcal/mol): -1917.374457297
Atomization enthalpy at 298.15 K (kcal/mol): -1928.63636132
Atomization free energy at 298.15 K (kcal/mol): -1768.986149049