Molecule SMILES: ON=C1CC(CC=O)C1
Rotational constants A, B, C (GHz): 6.88542, 0.63657, 0.60053
Dipole moment mu (Debye): 1.9554
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1757.2969
Zero-point vibrational energy (Hartree): 0.144887
Internal energy at 0 K (Hartree): -439.039449
Internal energy at 298.15 K (Hartree): -439.030021
Enthalpy at 298.15 K (Hartree): -439.029077
Free energy at 298.15 K (Hartree): -439.075263
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1721.471167569
Atomization energy at 298.15 K (kcal/mol): -1731.552727163
Atomization enthalpy at 298.15 K (kcal/mol): -1741.628639176
Atomization free energy at 298.15 K (kcal/mol): -1600.811227013