Molecule SMILES: c1cnoc1OCC=O
Rotational constants A, B, C (GHz): 7.21029, 0.76513, 0.69473
Dipole moment mu (Debye): 2.5605
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1495.0102
Zero-point vibrational energy (Hartree): 0.099129
Internal energy at 0 K (Hartree): -473.807774
Internal energy at 298.15 K (Hartree): -473.799575
Enthalpy at 298.15 K (Hartree): -473.798631
Free energy at 298.15 K (Hartree): -473.842525
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1440.1024070591
Atomization energy at 298.15 K (kcal/mol): -1447.400336729
Atomization enthalpy at 298.15 K (kcal/mol): -1455.104264722
Atomization free energy at 298.15 K (kcal/mol): -1345.2613243081