Molecule SMILES: CC(O)C1=NC2CC2N1
Rotational constants A, B, C (GHz): 3.85699, 1.1539, 0.9655
Dipole moment mu (Debye): 1.8243
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1246.388
Zero-point vibrational energy (Hartree): 0.159784
Internal energy at 0 K (Hartree): -419.204606
Internal energy at 298.15 K (Hartree): -419.195994
Enthalpy at 298.15 K (Hartree): -419.195049
Free energy at 298.15 K (Hartree): -419.237945
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1812.8377329871
Atomization energy at 298.15 K (kcal/mol): -1824.3198926691
Atomization enthalpy at 298.15 K (kcal/mol): -1834.988173178
Atomization free energy at 298.15 K (kcal/mol): -1683.887143523