Molecule SMILES: CC1CC(=CN1)C(N)=O
Rotational constants A, B, C (GHz): 3.44409, 1.04963, 0.89344
Dipole moment mu (Debye): 4.1608
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1333.2391
Zero-point vibrational energy (Hartree): 0.160636
Internal energy at 0 K (Hartree): -419.26031
Internal energy at 298.15 K (Hartree): -419.251314
Enthalpy at 298.15 K (Hartree): -419.250369
Free energy at 298.15 K (Hartree): -419.294118
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1847.7924943231
Atomization energy at 298.15 K (kcal/mol): -1859.033690549
Atomization enthalpy at 298.15 K (kcal/mol): -1869.701971058
Atomization free energy at 298.15 K (kcal/mol): -1719.1362065801