Molecule SMILES: CC(=NO)C1NC1C#N
Rotational constants A, B, C (GHz): 2.91357, 1.06144, 0.90517
Dipole moment mu (Debye): 4.2095
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1281.2901
Zero-point vibrational energy (Hartree): 0.12294
Internal energy at 0 K (Hartree): -434.010075
Internal energy at 298.15 K (Hartree): -434.00091
Enthalpy at 298.15 K (Hartree): -433.999966
Free energy at 298.15 K (Hartree): -434.044628
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1542.506228278
Atomization energy at 298.15 K (kcal/mol): -1550.975089742
Atomization enthalpy at 298.15 K (kcal/mol): -1559.865009745
Atomization free energy at 298.15 K (kcal/mol): -1434.065770479