Molecule SMILES: C1C2NC1C1=NOC=C21
Rotational constants A, B, C (GHz): 4.19305, 1.58962, 1.38754
Dipole moment mu (Debye): 2.8062
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 905.7847
Zero-point vibrational energy (Hartree): 0.116982
Internal energy at 0 K (Hartree): -416.740037
Internal energy at 298.15 K (Hartree): -416.734276
Enthalpy at 298.15 K (Hartree): -416.733332
Free energy at 298.15 K (Hartree): -416.770066
Heat capacity at 298.15 K (cal/mol K): 23.983
Atomization energy at 0 K (kcal/mol): -1522.001744194
Atomization energy at 298.15 K (kcal/mol): -1531.7187210591
Atomization enthalpy at 298.15 K (kcal/mol): -1540.015645057
Atomization free energy at 298.15 K (kcal/mol): -1417.716023484