Molecule SMILES: OCC12CN1CC2C=O
Rotational constants A, B, C (GHz): 2.35872, 1.39316, 1.06907
Dipole moment mu (Debye): 2.271
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1160.6801
Zero-point vibrational energy (Hartree): 0.146265
Internal energy at 0 K (Hartree): -439.035064
Internal energy at 298.15 K (Hartree): -439.026069
Enthalpy at 298.15 K (Hartree): -439.025125
Free energy at 298.15 K (Hartree): -439.069693
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1718.719540604
Atomization energy at 298.15 K (kcal/mol): -1729.072811595
Atomization enthalpy at 298.15 K (kcal/mol): -1739.148723608
Atomization free energy at 298.15 K (kcal/mol): -1597.316001883