Molecule SMILES: C1CNCc2c1onn2
Rotational constants A, B, C (GHz): 3.49176, 1.54754, 1.11694
Dipole moment mu (Debye): 3.8048
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1031.1397
Zero-point vibrational energy (Hartree): 0.127501
Internal energy at 0 K (Hartree): -434.051064
Internal energy at 298.15 K (Hartree): -434.044204
Enthalpy at 298.15 K (Hartree): -434.04326
Free energy at 298.15 K (Hartree): -434.082383
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1568.227194679
Atomization energy at 298.15 K (kcal/mol): -1578.142464388
Atomization enthalpy at 298.15 K (kcal/mol): -1587.032384391
Atomization free energy at 298.15 K (kcal/mol): -1457.7573727741