Molecule SMILES: CCC1=CC2NC1C2=O
Rotational constants A, B, C (GHz): 3.19484, 1.18953, 1.11064
Dipole moment mu (Debye): 3.3771
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1182.147
Zero-point vibrational energy (Hartree): 0.148182
Internal energy at 0 K (Hartree): -401.926026
Internal energy at 298.15 K (Hartree): -401.917954
Enthalpy at 298.15 K (Hartree): -401.91701
Free energy at 298.15 K (Hartree): -401.959123
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1786.973067025
Atomization energy at 298.15 K (kcal/mol): -1797.9061563321
Atomization enthalpy at 298.15 K (kcal/mol): -1807.982068345
Atomization free energy at 298.15 K (kcal/mol): -1664.864208188