Molecule SMILES: O=C1C2CNC3CN2C13
Rotational constants A, B, C (GHz): 2.90175, 1.86568, 1.65248
Dipole moment mu (Debye): 3.9439
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 876.7457
Zero-point vibrational energy (Hartree): 0.139372
Internal energy at 0 K (Hartree): -417.959286
Internal energy at 298.15 K (Hartree): -417.952926
Enthalpy at 298.15 K (Hartree): -417.951982
Free energy at 298.15 K (Hartree): -417.989755
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1659.2398450211
Atomization energy at 298.15 K (kcal/mol): -1670.3580494831
Atomization enthalpy at 298.15 K (kcal/mol): -1679.840965491
Atomization free energy at 298.15 K (kcal/mol): -1541.859266499