Molecule SMILES: CN1C2CNC2=CC1=O
Rotational constants A, B, C (GHz): 3.19065, 1.52195, 1.08803
Dipole moment mu (Debye): 4.427
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1081.466
Zero-point vibrational energy (Hartree): 0.137947
Internal energy at 0 K (Hartree): -418.010395
Internal energy at 298.15 K (Hartree): -418.002698
Enthalpy at 298.15 K (Hartree): -418.001753
Free energy at 298.15 K (Hartree): -418.042524
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1691.311202502
Atomization energy at 298.15 K (kcal/mol): -1701.590427431
Atomization enthalpy at 298.15 K (kcal/mol): -1711.07271593
Atomization free energy at 298.15 K (kcal/mol): -1574.97228892