Molecule SMILES: OCC1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.98802, 1.72095, 1.29929
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 971.4431
Zero-point vibrational energy (Hartree): 0.140947
Internal energy at 0 K (Hartree): -363.794911
Internal energy at 298.15 K (Hartree): -363.786394
Enthalpy at 298.15 K (Hartree): -363.785449
Free energy at 298.15 K (Hartree): -363.827933
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1608.5452754381
Atomization energy at 298.15 K (kcal/mol): -1618.309942987
Atomization enthalpy at 298.15 K (kcal/mol): -1627.792858995
Atomization free energy at 298.15 K (kcal/mol): -1495.516471831