Molecule SMILES: CC(=O)c1cncnn1
Rotational constants A, B, C (GHz): 3.87288, 1.29525, 0.97641
Dipole moment mu (Debye): 0.2725
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1127.2928
Zero-point vibrational energy (Hartree): 0.101122
Internal energy at 0 K (Hartree): -432.893896
Internal energy at 298.15 K (Hartree): -432.886198
Enthalpy at 298.15 K (Hartree): -432.885254
Free energy at 298.15 K (Hartree): -432.9268
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1469.945480081
Atomization energy at 298.15 K (kcal/mol): -1477.55779176
Atomization enthalpy at 298.15 K (kcal/mol): -1485.261719753
Atomization free energy at 298.15 K (kcal/mol): -1373.841221713