Molecule SMILES: CCC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 1.77796, 1.68181, 1.2149
Dipole moment mu (Debye): 2.1886
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1130.0128
Zero-point vibrational energy (Hartree): 0.146111
Internal energy at 0 K (Hartree): -439.093246
Internal energy at 298.15 K (Hartree): -439.084004
Enthalpy at 298.15 K (Hartree): -439.08306
Free energy at 298.15 K (Hartree): -439.127828
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1755.2292692421
Atomization energy at 298.15 K (kcal/mol): -1765.42754551
Atomization enthalpy at 298.15 K (kcal/mol): -1775.503457523
Atomization free energy at 298.15 K (kcal/mol): -1633.7962375981