Molecule SMILES: C1C=Cn2c1n[nH]c2=O
Rotational constants A, B, C (GHz): 3.44773, 1.72291, 1.15703
Dipole moment mu (Debye): 3.3243
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 971.3106
Zero-point vibrational energy (Hartree): 0.10402
Internal energy at 0 K (Hartree): -432.914588
Internal energy at 298.15 K (Hartree): -432.907882
Enthalpy at 298.15 K (Hartree): -432.906938
Free energy at 298.15 K (Hartree): -432.945714
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1482.929896309
Atomization energy at 298.15 K (kcal/mol): -1491.164696916
Atomization enthalpy at 298.15 K (kcal/mol): -1498.868624909
Atomization free energy at 298.15 K (kcal/mol): -1385.709926939