Molecule SMILES: O=C1C=CCN2CCC12
Rotational constants A, B, C (GHz): 2.26758, 2.06708, 1.23137
Dipole moment mu (Debye): 3.1209
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1016.8244
Zero-point vibrational energy (Hartree): 0.149784
Internal energy at 0 K (Hartree): -401.952909
Internal energy at 298.15 K (Hartree): -401.945507
Enthalpy at 298.15 K (Hartree): -401.944562
Free energy at 298.15 K (Hartree): -401.985074
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1803.842391472
Atomization energy at 298.15 K (kcal/mol): -1815.195911809
Atomization enthalpy at 298.15 K (kcal/mol): -1825.271196313
Atomization free energy at 298.15 K (kcal/mol): -1681.148694247