Molecule SMILES: c1cnn2c1CNC2=O
Rotational constants A, B, C (GHz): 3.29546, 1.81034, 1.17709
Dipole moment mu (Debye): 5.6068
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 956.8107
Zero-point vibrational energy (Hartree): 0.104757
Internal energy at 0 K (Hartree): -432.927753
Internal energy at 298.15 K (Hartree): -432.920924
Enthalpy at 298.15 K (Hartree): -432.91998
Free energy at 298.15 K (Hartree): -432.959892
Heat capacity at 298.15 K (cal/mol K): 25.206
Atomization energy at 0 K (kcal/mol): -1491.191052294
Atomization energy at 298.15 K (kcal/mol): -1499.348669294
Atomization enthalpy at 298.15 K (kcal/mol): -1507.052597287
Atomization free energy at 298.15 K (kcal/mol): -1394.606749541