Molecule SMILES: O=C1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 5.33399, 2.16702, 2.05622
Dipole moment mu (Debye): 1.0108
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 664.3883
Zero-point vibrational energy (Hartree): 0.097357
Internal energy at 0 K (Hartree): -361.382008
Internal energy at 298.15 K (Hartree): -361.376831
Enthalpy at 298.15 K (Hartree): -361.375887
Free energy at 298.15 K (Hartree): -361.411233
Heat capacity at 298.15 K (cal/mol K): 20.889
Atomization energy at 0 K (kcal/mol): -1350.130166639
Atomization energy at 298.15 K (kcal/mol): -1358.4365032721
Atomization enthalpy at 298.15 K (kcal/mol): -1365.548062769
Atomization free energy at 298.15 K (kcal/mol): -1261.460634903