Molecule SMILES: O=CN1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 5.15292, 0.98582, 0.8854
Dipole moment mu (Debye): 3.5824
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1283.5924
Zero-point vibrational energy (Hartree): 0.137093
Internal energy at 0 K (Hartree): -418.010132
Internal energy at 298.15 K (Hartree): -418.002168
Enthalpy at 298.15 K (Hartree): -418.001224
Free energy at 298.15 K (Hartree): -418.043469
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1691.146167635
Atomization energy at 298.15 K (kcal/mol): -1701.257847661
Atomization enthalpy at 298.15 K (kcal/mol): -1710.740763669
Atomization free energy at 298.15 K (kcal/mol): -1575.565284925