Molecule SMILES: O=C1C=CNC2CNC12
Rotational constants A, B, C (GHz): 2.5419, 1.85108, 1.2053
Dipole moment mu (Debye): 5.5834
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1013.5508
Zero-point vibrational energy (Hartree): 0.139167
Internal energy at 0 K (Hartree): -418.010424
Internal energy at 298.15 K (Hartree): -418.002938
Enthalpy at 298.15 K (Hartree): -418.001993
Free energy at 298.15 K (Hartree): -418.042537
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1691.329400263
Atomization energy at 298.15 K (kcal/mol): -1701.741029591
Atomization enthalpy at 298.15 K (kcal/mol): -1711.22331809
Atomization free energy at 298.15 K (kcal/mol): -1574.980446537