Molecule SMILES: CNC12C(N)C1OC2=O
Rotational constants A, B, C (GHz): 2.09916, 1.63022, 1.22989
Dipole moment mu (Debye): 3.3384
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1085.4314
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -455.114017
Internal energy at 298.15 K (Hartree): -455.105111
Enthalpy at 298.15 K (Hartree): -455.104166
Free energy at 298.15 K (Hartree): -455.14779
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1619.659087337
Atomization energy at 298.15 K (kcal/mol): -1629.1790263761
Atomization enthalpy at 298.15 K (kcal/mol): -1638.661314875
Atomization free energy at 298.15 K (kcal/mol): -1504.095774879