Molecule SMILES: OC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.49146, 2.53462, 2.12767
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 696.6242
Zero-point vibrational energy (Hartree): 0.120876
Internal energy at 0 K (Hartree): -362.611268
Internal energy at 298.15 K (Hartree): -362.605257
Enthalpy at 298.15 K (Hartree): -362.604313
Free energy at 298.15 K (Hartree): -362.64104
Heat capacity at 298.15 K (cal/mol K): 24.354
Atomization energy at 0 K (kcal/mol): -1493.650260065
Atomization energy at 298.15 K (kcal/mol): -1503.2103596801
Atomization enthalpy at 298.15 K (kcal/mol): -1511.507911187
Atomization free energy at 298.15 K (kcal/mol): -1391.95301398