Molecule SMILES: CCC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.68325, 1.13975, 0.89734
Dipole moment mu (Debye): 3.4783
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1322.7839
Zero-point vibrational energy (Hartree): 0.145843
Internal energy at 0 K (Hartree): -439.093405
Internal energy at 298.15 K (Hartree): -439.084186
Enthalpy at 298.15 K (Hartree): -439.083241
Free energy at 298.15 K (Hartree): -439.1282
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1755.3290431731
Atomization energy at 298.15 K (kcal/mol): -1765.541752148
Atomization enthalpy at 298.15 K (kcal/mol): -1775.617036652
Atomization free energy at 298.15 K (kcal/mol): -1634.029670946