Molecule SMILES: CC1(C2CN1C2)C(N)=O
Rotational constants A, B, C (GHz): 2.78294, 1.51475, 1.36502
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1032.143
Zero-point vibrational energy (Hartree): 0.159917
Internal energy at 0 K (Hartree): -419.158437
Internal energy at 298.15 K (Hartree): -419.149964
Enthalpy at 298.15 K (Hartree): -419.14902
Free energy at 298.15 K (Hartree): -419.191274
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1783.866269966
Atomization energy at 298.15 K (kcal/mol): -1795.4356533991
Atomization enthalpy at 298.15 K (kcal/mol): -1806.1045614171
Atomization free energy at 298.15 K (kcal/mol): -1654.6006709841