Molecule SMILES: CC(C=O)C1=CN=CN1
Rotational constants A, B, C (GHz): 2.93508, 1.346, 0.95199
Dipole moment mu (Debye): 3.4403
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1193.3513
Zero-point vibrational energy (Hartree): 0.13675
Internal energy at 0 K (Hartree): -418.059321
Internal energy at 298.15 K (Hartree): -418.050984
Enthalpy at 298.15 K (Hartree): -418.05004
Free energy at 298.15 K (Hartree): -418.093216
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1722.0127078361
Atomization energy at 298.15 K (kcal/mol): -1731.8903270051
Atomization enthalpy at 298.15 K (kcal/mol): -1741.373243013
Atomization free energy at 298.15 K (kcal/mol): -1606.781975148