Molecule SMILES: CC1=CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.93492, 1.80376, 1.24639
Dipole moment mu (Debye): 5.0989
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 922.0186
Zero-point vibrational energy (Hartree): 0.107672
Internal energy at 0 K (Hartree): -378.774219
Internal energy at 298.15 K (Hartree): -378.766723
Enthalpy at 298.15 K (Hartree): -378.765778
Free energy at 298.15 K (Hartree): -378.806104
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1447.2993077801
Atomization energy at 298.15 K (kcal/mol): -1455.0383762771
Atomization enthalpy at 298.15 K (kcal/mol): -1462.74230427
Atomization free energy at 298.15 K (kcal/mol): -1353.305362179