Molecule SMILES: CC1C(COC1=N)C=O
Rotational constants A, B, C (GHz): 2.5876, 1.21824, 1.05645
Dipole moment mu (Debye): 2.1519
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1201.246
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -439.116491
Internal energy at 298.15 K (Hartree): -439.107568
Enthalpy at 298.15 K (Hartree): -439.106624
Free energy at 298.15 K (Hartree): -439.1512
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1769.8157159471
Atomization energy at 298.15 K (kcal/mol): -1780.214167586
Atomization enthalpy at 298.15 K (kcal/mol): -1790.2900795991
Atomization free energy at 298.15 K (kcal/mol): -1648.4623779461