Molecule SMILES: CC1CC(C1)NC(N)=O
Rotational constants A, B, C (GHz): 4.36464, 0.75864, 0.72292
Dipole moment mu (Debye): 3.5317
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1642.8351
Zero-point vibrational energy (Hartree): 0.182975
Internal energy at 0 K (Hartree): -420.445003
Internal energy at 298.15 K (Hartree): -420.435225
Enthalpy at 298.15 K (Hartree): -420.434281
Free energy at 298.15 K (Hartree): -420.480525
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1963.346394146
Atomization energy at 298.15 K (kcal/mol): -1975.8739838221
Atomization enthalpy at 298.15 K (kcal/mol): -1987.72888385
Atomization free energy at 298.15 K (kcal/mol): -1822.3946950571