Molecule SMILES: Cc1cncn(c1=O)C
Rotational constants A, B, C (GHz): 2.44223, 1.82947, 1.05961
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1105.5818
Zero-point vibrational energy (Hartree): 0.137341
Internal energy at 0 K (Hartree): -418.087983
Internal energy at 298.15 K (Hartree): -418.079576
Enthalpy at 298.15 K (Hartree): -418.078632
Free energy at 298.15 K (Hartree): -418.121086
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1739.998370794
Atomization energy at 298.15 K (kcal/mol): -1749.832064333
Atomization enthalpy at 298.15 K (kcal/mol): -1759.314980341
Atomization free energy at 298.15 K (kcal/mol): -1624.270650978