Molecule SMILES: CN1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.00306, 2.5283, 1.88261
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 755.6838
Zero-point vibrational energy (Hartree): 0.118855
Internal energy at 0 K (Hartree): -362.623257
Internal energy at 298.15 K (Hartree): -362.616507
Enthalpy at 298.15 K (Hartree): -362.615563
Free energy at 298.15 K (Hartree): -362.653952
Heat capacity at 298.15 K (cal/mol K): 26.067
Atomization energy at 0 K (kcal/mol): -1501.173465466
Atomization energy at 298.15 K (kcal/mol): -1510.2698359301
Atomization enthalpy at 298.15 K (kcal/mol): -1518.567387437
Atomization free energy at 298.15 K (kcal/mol): -1400.055410188