Molecule SMILES: O=CN1CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.24552, 1.31048, 1.17383
Dipole moment mu (Debye): 2.6964
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1044.6424
Zero-point vibrational energy (Hartree): 0.138606
Internal energy at 0 K (Hartree): -417.984011
Internal energy at 298.15 K (Hartree): -417.977111
Enthalpy at 298.15 K (Hartree): -417.976167
Free energy at 298.15 K (Hartree): -418.015835
Heat capacity at 298.15 K (cal/mol K): 26.963
Atomization energy at 0 K (kcal/mol): -1674.7550050461
Atomization energy at 298.15 K (kcal/mol): -1685.5343546481
Atomization enthalpy at 298.15 K (kcal/mol): -1695.017270656
Atomization free energy at 298.15 K (kcal/mol): -1558.224701219