Molecule SMILES: ON=C1CCC2CCC12
Rotational constants A, B, C (GHz): 3.11072, 1.27657, 1.03372
Dipole moment mu (Debye): 0.9062
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1198.7836
Zero-point vibrational energy (Hartree): 0.172425
Internal energy at 0 K (Hartree): -403.116185
Internal energy at 298.15 K (Hartree): -403.108034
Enthalpy at 298.15 K (Hartree): -403.10709
Free energy at 298.15 K (Hartree): -403.149251
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1905.956931042
Atomization energy at 298.15 K (kcal/mol): -1918.617552626
Atomization enthalpy at 298.15 K (kcal/mol): -1929.879456649
Atomization free energy at 298.15 K (kcal/mol): -1770.457657654