Molecule SMILES: OCC(CCC#N)C#C
Rotational constants A, B, C (GHz): 2.11723, 0.9156, 0.66814
Dipole moment mu (Debye): 4.9962
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1617.5496
Zero-point vibrational energy (Hartree): 0.145271
Internal energy at 0 K (Hartree): -401.927274
Internal energy at 298.15 K (Hartree): -401.916982
Enthalpy at 298.15 K (Hartree): -401.916038
Free energy at 298.15 K (Hartree): -401.963354
Heat capacity at 298.15 K (cal/mol K): 36.065
Atomization energy at 0 K (kcal/mol): -1787.7561982571
Atomization energy at 298.15 K (kcal/mol): -1797.2962175841
Atomization enthalpy at 298.15 K (kcal/mol): -1807.372129597
Atomization free energy at 298.15 K (kcal/mol): -1667.5191987671