Molecule SMILES: CC(C)C1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.29187, 1.39474, 1.10706
Dipole moment mu (Debye): 2.7444
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1209.8292
Zero-point vibrational energy (Hartree): 0.182027
Internal energy at 0 K (Hartree): -420.42697
Internal energy at 298.15 K (Hartree): -420.417031
Enthalpy at 298.15 K (Hartree): -420.416086
Free energy at 298.15 K (Hartree): -420.461602
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -1952.030524349
Atomization energy at 298.15 K (kcal/mol): -1964.4570850761
Atomization enthalpy at 298.15 K (kcal/mol): -1976.3113575951
Atomization free energy at 298.15 K (kcal/mol): -1810.5203422501