Molecule SMILES: OC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.82846, 1.4562, 1.27258
Dipole moment mu (Debye): 0.7523
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 969.6501
Zero-point vibrational energy (Hartree): 0.143429
Internal energy at 0 K (Hartree): -363.840939
Internal energy at 298.15 K (Hartree): -363.83369
Enthalpy at 298.15 K (Hartree): -363.832746
Free energy at 298.15 K (Hartree): -363.872561
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1637.42825969
Atomization energy at 298.15 K (kcal/mol): -1647.9886086511
Atomization enthalpy at 298.15 K (kcal/mol): -1657.472152168
Atomization free energy at 298.15 K (kcal/mol): -1523.5209434831