Molecule SMILES: ON=C1CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.21218, 1.47153, 1.10409
Dipole moment mu (Debye): 3.8377
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1053.0416
Zero-point vibrational energy (Hartree): 0.112911
Internal energy at 0 K (Hartree): -453.898092
Internal energy at 298.15 K (Hartree): -453.890545
Enthalpy at 298.15 K (Hartree): -453.889601
Free energy at 298.15 K (Hartree): -453.930526
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1484.5068264261
Atomization energy at 298.15 K (kcal/mol): -1493.102444708
Atomization enthalpy at 298.15 K (kcal/mol): -1501.399368706
Atomization free energy at 298.15 K (kcal/mol): -1381.474241189