Molecule SMILES: OC1C2CN2C=CC1=O
Rotational constants A, B, C (GHz): 2.60172, 1.83361, 1.21009
Dipole moment mu (Debye): 2.4742
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 991.3924
Zero-point vibrational energy (Hartree): 0.12553
Internal energy at 0 K (Hartree): -437.880724
Internal energy at 298.15 K (Hartree): -437.873342
Enthalpy at 298.15 K (Hartree): -437.872398
Free energy at 298.15 K (Hartree): -437.912706
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1622.212421458
Atomization energy at 298.15 K (kcal/mol): -1631.800758978
Atomization enthalpy at 298.15 K (kcal/mol): -1640.690678981
Atomization free energy at 298.15 K (kcal/mol): -1512.518828186