Molecule SMILES: CCC(N1CC1)C(N)=O
Rotational constants A, B, C (GHz): 1.86579, 1.47819, 1.05954
Dipole moment mu (Debye): 3.01
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1261.2761
Zero-point vibrational energy (Hartree): 0.181322
Internal energy at 0 K (Hartree): -420.410451
Internal energy at 298.15 K (Hartree): -420.400062
Enthalpy at 298.15 K (Hartree): -420.399118
Free energy at 298.15 K (Hartree): -420.446466
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1941.6647031781
Atomization energy at 298.15 K (kcal/mol): -1953.8088848551
Atomization enthalpy at 298.15 K (kcal/mol): -1965.663784883
Atomization free energy at 298.15 K (kcal/mol): -1801.022366026