Molecule SMILES: CC(=O)c1cncn1C
Rotational constants A, B, C (GHz): 2.7143, 1.54633, 0.99731
Dipole moment mu (Debye): 0.891
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1152.6327
Zero-point vibrational energy (Hartree): 0.13664
Internal energy at 0 K (Hartree): -418.075018
Internal energy at 298.15 K (Hartree): -418.066315
Enthalpy at 298.15 K (Hartree): -418.065371
Free energy at 298.15 K (Hartree): -418.108851
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1731.862716609
Atomization energy at 298.15 K (kcal/mol): -1741.510667484
Atomization enthalpy at 298.15 K (kcal/mol): -1750.993583492
Atomization free energy at 298.15 K (kcal/mol): -1616.593078363