Molecule SMILES: O=C1CNC23CC12NC3
Rotational constants A, B, C (GHz): 2.6743, 1.84863, 1.43731
Dipole moment mu (Debye): 3.1531
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 938.9289
Zero-point vibrational energy (Hartree): 0.138166
Internal energy at 0 K (Hartree): -417.949614
Internal energy at 298.15 K (Hartree): -417.942482
Enthalpy at 298.15 K (Hartree): -417.941538
Free energy at 298.15 K (Hartree): -417.981003
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1653.170577973
Atomization energy at 298.15 K (kcal/mol): -1663.8043454871
Atomization enthalpy at 298.15 K (kcal/mol): -1673.287261495
Atomization free energy at 298.15 K (kcal/mol): -1536.367307731