Molecule SMILES: CCC1(CN1C)C(N)=O
Rotational constants A, B, C (GHz): 1.99846, 1.54583, 1.10014
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1211.6046
Zero-point vibrational energy (Hartree): 0.18141
Internal energy at 0 K (Hartree): -420.420922
Internal energy at 298.15 K (Hartree): -420.410818
Enthalpy at 298.15 K (Hartree): -420.409874
Free energy at 298.15 K (Hartree): -420.455557
Heat capacity at 298.15 K (cal/mol K): 37.707
Atomization energy at 0 K (kcal/mol): -1948.2353499171
Atomization energy at 298.15 K (kcal/mol): -1960.5583716591
Atomization enthalpy at 298.15 K (kcal/mol): -1972.413271687
Atomization free energy at 298.15 K (kcal/mol): -1806.7270503451