Molecule SMILES: CC1=NCC(OC=N)O1
Rotational constants A, B, C (GHz): 3.52442, 1.01412, 0.86623
Dipole moment mu (Debye): 3.3725
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1346.6164
Zero-point vibrational energy (Hartree): 0.135631
Internal energy at 0 K (Hartree): -455.170714
Internal energy at 298.15 K (Hartree): -455.161959
Enthalpy at 298.15 K (Hartree): -455.161015
Free energy at 298.15 K (Hartree): -455.20522
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1655.23696511
Atomization energy at 298.15 K (kcal/mol): -1664.851658008
Atomization enthalpy at 298.15 K (kcal/mol): -1674.334574016
Atomization free energy at 298.15 K (kcal/mol): -1540.133616749