Molecule SMILES: CC(C#N)C(O)CC#C
Rotational constants A, B, C (GHz): 3.49009, 0.84319, 0.77806
Dipole moment mu (Debye): 4.9496
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1484.6481
Zero-point vibrational energy (Hartree): 0.144347
Internal energy at 0 K (Hartree): -401.926471
Internal energy at 298.15 K (Hartree): -401.916027
Enthalpy at 298.15 K (Hartree): -401.915083
Free energy at 298.15 K (Hartree): -401.962407
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1787.25230853
Atomization energy at 298.15 K (kcal/mol): -1796.696946489
Atomization enthalpy at 298.15 K (kcal/mol): -1806.772858502
Atomization free energy at 298.15 K (kcal/mol): -1666.924947744