Molecule SMILES: OCCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.34545, 0.98267, 0.79202
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1491.3963
Zero-point vibrational energy (Hartree): 0.168526
Internal energy at 0 K (Hartree): -403.066233
Internal energy at 298.15 K (Hartree): -403.056032
Enthalpy at 298.15 K (Hartree): -403.055088
Free energy at 298.15 K (Hartree): -403.102178
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1874.6116014741
Atomization energy at 298.15 K (kcal/mol): -1885.9858296081
Atomization enthalpy at 298.15 K (kcal/mol): -1897.247733631
Atomization free energy at 298.15 K (kcal/mol): -1740.9189264971