Molecule SMILES: CCC1C2C3N1C2C3=O
Rotational constants A, B, C (GHz): 5.45819, 0.97904, 0.96283
Dipole moment mu (Debye): 3.6195
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1271.0619
Zero-point vibrational energy (Hartree): 0.147218
Internal energy at 0 K (Hartree): -401.864062
Internal energy at 298.15 K (Hartree): -401.856197
Enthalpy at 298.15 K (Hartree): -401.855252
Free energy at 298.15 K (Hartree): -401.896734
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1748.090099349
Atomization energy at 298.15 K (kcal/mol): -1759.1530830191
Atomization enthalpy at 298.15 K (kcal/mol): -1769.228367523
Atomization free energy at 298.15 K (kcal/mol): -1625.714549187