Molecule SMILES: CC(=O)c1cnnn1C
Rotational constants A, B, C (GHz): 2.79578, 1.5364, 1.0039
Dipole moment mu (Debye): 2.4273
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1131.076
Zero-point vibrational energy (Hartree): 0.124191
Internal energy at 0 K (Hartree): -434.092931
Internal energy at 298.15 K (Hartree): -434.084343
Enthalpy at 298.15 K (Hartree): -434.083399
Free energy at 298.15 K (Hartree): -434.126735
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1594.499113982
Atomization energy at 298.15 K (kcal/mol): -1603.330048139
Atomization enthalpy at 298.15 K (kcal/mol): -1612.219968142
Atomization free energy at 298.15 K (kcal/mol): -1485.588651942