Molecule SMILES: CC(=O)c1ncnn1C
Rotational constants A, B, C (GHz): 2.7855, 1.58953, 1.02483
Dipole moment mu (Debye): 0.2614
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1115.8055
Zero-point vibrational energy (Hartree): 0.124691
Internal energy at 0 K (Hartree): -434.119581
Internal energy at 298.15 K (Hartree): -434.110927
Enthalpy at 298.15 K (Hartree): -434.109983
Free energy at 298.15 K (Hartree): -434.15375
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1611.222228832
Atomization energy at 298.15 K (kcal/mol): -1620.011747395
Atomization enthalpy at 298.15 K (kcal/mol): -1628.901667398
Atomization free energy at 298.15 K (kcal/mol): -1502.540807577