Molecule SMILES: CC(O)CC1=NC=CO1
Rotational constants A, B, C (GHz): 4.23557, 0.93404, 0.91224
Dipole moment mu (Debye): 1.3018
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1351.66
Zero-point vibrational energy (Hartree): 0.147408
Internal energy at 0 K (Hartree): -439.121689
Internal energy at 298.15 K (Hartree): -439.112798
Enthalpy at 298.15 K (Hartree): -439.111854
Free energy at 298.15 K (Hartree): -439.156434
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1773.077507729
Atomization energy at 298.15 K (kcal/mol): -1783.496039656
Atomization enthalpy at 298.15 K (kcal/mol): -1793.571951669
Atomization free energy at 298.15 K (kcal/mol): -1651.7467600521