Molecule SMILES: CC1=CCC=CNC1=O
Rotational constants A, B, C (GHz): 2.52294, 1.61327, 1.07824
Dipole moment mu (Debye): 3.0491
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1129.2536
Zero-point vibrational energy (Hartree): 0.149147
Internal energy at 0 K (Hartree): -401.99875
Internal energy at 298.15 K (Hartree): -401.990418
Enthalpy at 298.15 K (Hartree): -401.989474
Free energy at 298.15 K (Hartree): -402.031633
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1832.608031541
Atomization energy at 298.15 K (kcal/mol): -1843.3779685081
Atomization enthalpy at 298.15 K (kcal/mol): -1853.453880521
Atomization free energy at 298.15 K (kcal/mol): -1710.3648857781