Molecule SMILES: O=CC1=C2NCC2CC1
Rotational constants A, B, C (GHz): 3.17893, 1.28306, 0.96419
Dipole moment mu (Debye): 5.083
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1201.4733
Zero-point vibrational energy (Hartree): 0.149574
Internal energy at 0 K (Hartree): -401.943144
Internal energy at 298.15 K (Hartree): -401.935437
Enthalpy at 298.15 K (Hartree): -401.934493
Free energy at 298.15 K (Hartree): -401.975502
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1797.714766087
Atomization energy at 298.15 K (kcal/mol): -1808.876896179
Atomization enthalpy at 298.15 K (kcal/mol): -1818.952808192
Atomization free energy at 298.15 K (kcal/mol): -1675.1421780991