Molecule SMILES: ON=C1CC(C1)C=O
Rotational constants A, B, C (GHz): 7.48406, 0.96575, 0.89206
Dipole moment mu (Debye): 2.0829
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1214.0994
Zero-point vibrational energy (Hartree): 0.116728
Internal energy at 0 K (Hartree): -399.752057
Internal energy at 298.15 K (Hartree): -399.744036
Enthalpy at 298.15 K (Hartree): -399.743092
Free energy at 298.15 K (Hartree): -399.785367
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1445.320771903
Atomization energy at 298.15 K (kcal/mol): -1453.618950919
Atomization enthalpy at 298.15 K (kcal/mol): -1461.916502426
Atomization free energy at 298.15 K (kcal/mol): -1345.587628988