Molecule SMILES: CC(O)C1=CN=CN1
Rotational constants A, B, C (GHz): 4.52991, 1.53811, 1.19804
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 977.7573
Zero-point vibrational energy (Hartree): 0.132226
Internal energy at 0 K (Hartree): -379.960349
Internal energy at 298.15 K (Hartree): -379.952773
Enthalpy at 298.15 K (Hartree): -379.951829
Free energy at 298.15 K (Hartree): -379.992484
Heat capacity at 298.15 K (cal/mol K): 28.139
Atomization energy at 0 K (kcal/mol): -1563.7549380361
Atomization energy at 298.15 K (kcal/mol): -1573.220911301
Atomization enthalpy at 298.15 K (kcal/mol): -1582.111458813
Atomization free energy at 298.15 K (kcal/mol): -1456.546907913