Molecule SMILES: ON=C1CC2CC12
Rotational constants A, B, C (GHz): 7.38103, 1.89293, 1.6709
Dipole moment mu (Debye): 1.2435
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 740.1344
Zero-point vibrational energy (Hartree): 0.113561
Internal energy at 0 K (Hartree): -324.502429
Internal energy at 298.15 K (Hartree): -324.496159
Enthalpy at 298.15 K (Hartree): -324.495215
Free energy at 298.15 K (Hartree): -324.532357
Heat capacity at 298.15 K (cal/mol K): 23.968
Atomization energy at 0 K (kcal/mol): -1329.200858962
Atomization energy at 298.15 K (kcal/mol): -1337.709253493
Atomization enthalpy at 298.15 K (kcal/mol): -1345.414436504
Atomization free energy at 298.15 K (kcal/mol): -1236.728622686