Molecule SMILES: OCC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.65878, 0.90789, 0.83048
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1412.6851
Zero-point vibrational energy (Hartree): 0.17177
Internal energy at 0 K (Hartree): -403.125661
Internal energy at 298.15 K (Hartree): -403.116969
Enthalpy at 298.15 K (Hartree): -403.116024
Free energy at 298.15 K (Hartree): -403.159351
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1911.903206326
Atomization energy at 298.15 K (kcal/mol): -1924.2243455411
Atomization enthalpy at 298.15 K (kcal/mol): -1935.485622055
Atomization free energy at 298.15 K (kcal/mol): -1776.7954985541