Molecule SMILES: OCC1C2CN1C2C#C
Rotational constants A, B, C (GHz): 2.75932, 1.24428, 0.99673
Dipole moment mu (Debye): 2.4374
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1215.8237
Zero-point vibrational energy (Hartree): 0.14753
Internal energy at 0 K (Hartree): -401.81756
Internal energy at 298.15 K (Hartree): -401.809269
Enthalpy at 298.15 K (Hartree): -401.808325
Free energy at 298.15 K (Hartree): -401.850661
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1718.9096758311
Atomization energy at 298.15 K (kcal/mol): -1729.705340667
Atomization enthalpy at 298.15 K (kcal/mol): -1739.78125268
Atomization free energy at 298.15 K (kcal/mol): -1596.80332703