Molecule SMILES: ON=C1CN2CCC2=C1
Rotational constants A, B, C (GHz): 4.96902, 1.05986, 0.89938
Dipole moment mu (Debye): 2.7255
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1258.0554
Zero-point vibrational energy (Hartree): 0.137182
Internal energy at 0 K (Hartree): -417.948791
Internal energy at 298.15 K (Hartree): -417.941063
Enthalpy at 298.15 K (Hartree): -417.940119
Free energy at 298.15 K (Hartree): -417.980955
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1652.654138066
Atomization energy at 298.15 K (kcal/mol): -1662.913910216
Atomization enthalpy at 298.15 K (kcal/mol): -1672.396826224
Atomization free energy at 298.15 K (kcal/mol): -1536.337187299