Molecule SMILES: ON=C1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.65559, 1.20817, 0.92048
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1221.7476
Zero-point vibrational energy (Hartree): 0.111097
Internal energy at 0 K (Hartree): -453.895395
Internal energy at 298.15 K (Hartree): -453.886665
Enthalpy at 298.15 K (Hartree): -453.885721
Free energy at 298.15 K (Hartree): -453.929215
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1482.8144346531
Atomization energy at 298.15 K (kcal/mol): -1490.667709788
Atomization enthalpy at 298.15 K (kcal/mol): -1498.964633786
Atomization free energy at 298.15 K (kcal/mol): -1380.65157689