Molecule SMILES: CC1=CCN=COC1=O
Rotational constants A, B, C (GHz): 2.6288, 1.64919, 1.1125
Dipole moment mu (Debye): 2.5447
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1072.0486
Zero-point vibrational energy (Hartree): 0.124373
Internal energy at 0 K (Hartree): -437.923621
Internal energy at 298.15 K (Hartree): -437.915473
Enthalpy at 298.15 K (Hartree): -437.914529
Free energy at 298.15 K (Hartree): -437.95666
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1649.1306750311
Atomization energy at 298.15 K (kcal/mol): -1658.2383406571
Atomization enthalpy at 298.15 K (kcal/mol): -1667.1282606601
Atomization free energy at 298.15 K (kcal/mol): -1540.100358772