Molecule SMILES: CC(CN1CC1)C(N)=O
Rotational constants A, B, C (GHz): 3.46151, 0.84331, 0.79744
Dipole moment mu (Debye): 2.3835
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1523.9507
Zero-point vibrational energy (Hartree): 0.181371
Internal energy at 0 K (Hartree): -420.411253
Internal energy at 298.15 K (Hartree): -420.400825
Enthalpy at 298.15 K (Hartree): -420.399881
Free energy at 298.15 K (Hartree): -420.448185
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -1942.167965396
Atomization energy at 298.15 K (kcal/mol): -1954.2876742221
Atomization enthalpy at 298.15 K (kcal/mol): -1966.14257425
Atomization free energy at 298.15 K (kcal/mol): -1802.1010539971