Molecule SMILES: CCC1=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.12123, 1.21484, 0.93428
Dipole moment mu (Debye): 0.3939
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1251.5807
Zero-point vibrational energy (Hartree): 0.136991
Internal energy at 0 K (Hartree): -418.077977
Internal energy at 298.15 K (Hartree): -418.069424
Enthalpy at 298.15 K (Hartree): -418.068479
Free energy at 298.15 K (Hartree): -418.111594
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1733.71951574
Atomization energy at 298.15 K (kcal/mol): -1743.4615929651
Atomization enthalpy at 298.15 K (kcal/mol): -1752.9438814641
Atomization free energy at 298.15 K (kcal/mol): -1618.3143355501