Molecule SMILES: CC(O)C1=NC=CN1C
Rotational constants A, B, C (GHz): 2.56803, 1.4841, 1.02704
Dipole moment mu (Debye): 2.4136
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1186.1395
Zero-point vibrational energy (Hartree): 0.159915
Internal energy at 0 K (Hartree): -419.248007
Internal energy at 298.15 K (Hartree): -419.238829
Enthalpy at 298.15 K (Hartree): -419.237884
Free energy at 298.15 K (Hartree): -419.282071
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1840.072251096
Atomization energy at 298.15 K (kcal/mol): -1851.199240684
Atomization enthalpy at 298.15 K (kcal/mol): -1861.867521193
Atomization free energy at 298.15 K (kcal/mol): -1711.576605657