Molecule SMILES: CC(O)C1=NNN=C1C
Rotational constants A, B, C (GHz): 2.54326, 1.36935, 1.01439
Dipole moment mu (Debye): 1.5217
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1201.1082
Zero-point vibrational energy (Hartree): 0.147868
Internal energy at 0 K (Hartree): -435.281076
Internal energy at 298.15 K (Hartree): -435.271759
Enthalpy at 298.15 K (Hartree): -435.270815
Free energy at 298.15 K (Hartree): -435.315835
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1712.219174873
Atomization energy at 298.15 K (kcal/mol): -1722.369760457
Atomization enthalpy at 298.15 K (kcal/mol): -1732.4456724701
Atomization free energy at 298.15 K (kcal/mol): -1590.5370221561