Molecule SMILES: CC1CC1NC(N)=O
Rotational constants A, B, C (GHz): 3.84442, 1.33674, 1.19533
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1070.0176
Zero-point vibrational energy (Hartree): 0.154078
Internal energy at 0 K (Hartree): -381.150973
Internal energy at 298.15 K (Hartree): -381.142214
Enthalpy at 298.15 K (Hartree): -381.14127
Free energy at 298.15 K (Hartree): -381.184553
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1683.0305937381
Atomization energy at 298.15 K (kcal/mol): -1693.5313293441
Atomization enthalpy at 298.15 K (kcal/mol): -1703.607868866
Atomization free energy at 298.15 K (kcal/mol): -1563.358352348