Molecule SMILES: CC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.4897, 1.55584, 1.1863
Dipole moment mu (Debye): 1.761
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 994.9407
Zero-point vibrational energy (Hartree): 0.131167
Internal energy at 0 K (Hartree): -379.958248
Internal energy at 298.15 K (Hartree): -379.950345
Enthalpy at 298.15 K (Hartree): -379.949401
Free energy at 298.15 K (Hartree): -379.991105
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1562.4365416271
Atomization energy at 298.15 K (kcal/mol): -1571.697319449
Atomization enthalpy at 298.15 K (kcal/mol): -1580.587866961
Atomization free energy at 298.15 K (kcal/mol): -1455.681573002