Molecule SMILES: OCCC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.79224, 0.91391, 0.75446
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1532.6368
Zero-point vibrational energy (Hartree): 0.169285
Internal energy at 0 K (Hartree): -403.076668
Internal energy at 298.15 K (Hartree): -403.066541
Enthalpy at 298.15 K (Hartree): -403.065597
Free energy at 298.15 K (Hartree): -403.112305
Heat capacity at 298.15 K (cal/mol K): 36.53
Atomization energy at 0 K (kcal/mol): -1881.1596578891
Atomization energy at 298.15 K (kcal/mol): -1892.5803216891
Atomization enthalpy at 298.15 K (kcal/mol): -1903.842225712
Atomization free energy at 298.15 K (kcal/mol): -1747.2737101401