Molecule SMILES: Cc1cncn1CC=O
Rotational constants A, B, C (GHz): 3.16344, 1.1631, 0.92013
Dipole moment mu (Debye): 1.6702
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1241.9755
Zero-point vibrational energy (Hartree): 0.135643
Internal energy at 0 K (Hartree): -418.052347
Internal energy at 298.15 K (Hartree): -418.043587
Enthalpy at 298.15 K (Hartree): -418.042642
Free energy at 298.15 K (Hartree): -418.087088
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1717.63646007
Atomization energy at 298.15 K (kcal/mol): -1727.248642932
Atomization enthalpy at 298.15 K (kcal/mol): -1736.730931431
Atomization free energy at 298.15 K (kcal/mol): -1602.936599996