Molecule SMILES: CCC1C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.67615, 1.52096, 1.17168
Dipole moment mu (Debye): 3.1132
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1095.5546
Zero-point vibrational energy (Hartree): 0.147914
Internal energy at 0 K (Hartree): -401.910303
Internal energy at 298.15 K (Hartree): -401.902436
Enthalpy at 298.15 K (Hartree): -401.901491
Free energy at 298.15 K (Hartree): -401.94314
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1777.106743018
Atomization energy at 298.15 K (kcal/mol): -1788.1684716701
Atomization enthalpy at 298.15 K (kcal/mol): -1798.243756174
Atomization free energy at 298.15 K (kcal/mol): -1654.8347318411