Molecule SMILES: CCc1cnoc1C=O
Rotational constants A, B, C (GHz): 2.31826, 1.3796, 0.91904
Dipole moment mu (Debye): 5.2244
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1245.1434
Zero-point vibrational energy (Hartree): 0.123586
Internal energy at 0 K (Hartree): -437.893145
Internal energy at 298.15 K (Hartree): -437.884679
Enthalpy at 298.15 K (Hartree): -437.883734
Free energy at 298.15 K (Hartree): -437.927526
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1630.006710747
Atomization energy at 298.15 K (kcal/mol): -1638.914828511
Atomization enthalpy at 298.15 K (kcal/mol): -1647.8041210051
Atomization free energy at 298.15 K (kcal/mol): -1521.818511566