Molecule SMILES: CCC1=CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.23766, 1.30823, 1.03389
Dipole moment mu (Debye): 3.3884
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1183.3139
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -401.953687
Internal energy at 298.15 K (Hartree): -401.945434
Enthalpy at 298.15 K (Hartree): -401.94449
Free energy at 298.15 K (Hartree): -401.98683
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1804.330593474
Atomization energy at 298.15 K (kcal/mol): -1815.150103652
Atomization enthalpy at 298.15 K (kcal/mol): -1825.226015665
Atomization free energy at 298.15 K (kcal/mol): -1682.2506000511