Molecule SMILES: C1C=C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.57155, 2.71517, 2.32552
Dipole moment mu (Debye): 2.1181
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 638.8237
Zero-point vibrational energy (Hartree): 0.120705
Internal energy at 0 K (Hartree): -325.385997
Internal energy at 298.15 K (Hartree): -325.380815
Enthalpy at 298.15 K (Hartree): -325.379871
Free energy at 298.15 K (Hartree): -325.414785
Heat capacity at 298.15 K (cal/mol K): 22.241
Atomization energy at 0 K (kcal/mol): -1488.966532889
Atomization energy at 298.15 K (kcal/mol): -1499.0474649741
Atomization enthalpy at 298.15 K (kcal/mol): -1507.345016481
Atomization free energy at 298.15 K (kcal/mol): -1386.9078416201