Molecule SMILES: CCC12NC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.14429, 1.11613, 0.99436
Dipole moment mu (Debye): 4.2484
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1223.2727
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -401.951415
Internal energy at 298.15 K (Hartree): -401.943166
Enthalpy at 298.15 K (Hartree): -401.942221
Free energy at 298.15 K (Hartree): -401.984382
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1802.904893026
Atomization energy at 298.15 K (kcal/mol): -1813.7269132401
Atomization enthalpy at 298.15 K (kcal/mol): -1823.802197744
Atomization free energy at 298.15 K (kcal/mol): -1680.714458019