Molecule SMILES: OCC1CNC=CC1=O
Rotational constants A, B, C (GHz): 2.58503, 1.47034, 1.08767
Dipole moment mu (Debye): 6.2457
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1121.889
Zero-point vibrational energy (Hartree): 0.14983
Internal energy at 0 K (Hartree): -439.117562
Internal energy at 298.15 K (Hartree): -439.109319
Enthalpy at 298.15 K (Hartree): -439.108374
Free energy at 298.15 K (Hartree): -439.150475
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1770.4877780861
Atomization energy at 298.15 K (kcal/mol): -1781.312935845
Atomization enthalpy at 298.15 K (kcal/mol): -1791.388220349
Atomization free energy at 298.15 K (kcal/mol): -1648.007433921