Molecule SMILES: OCC1NC1C#CC#C
Rotational constants A, B, C (GHz): 3.52937, 0.71371, 0.62764
Dipole moment mu (Debye): 1.9773
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1717.5342
Zero-point vibrational energy (Hartree): 0.122787
Internal energy at 0 K (Hartree): -400.657106
Internal energy at 298.15 K (Hartree): -400.647828
Enthalpy at 298.15 K (Hartree): -400.646883
Free energy at 298.15 K (Hartree): -400.692029
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1618.565966659
Atomization energy at 298.15 K (kcal/mol): -1626.965174624
Atomization enthalpy at 298.15 K (kcal/mol): -1635.854467118
Atomization free energy at 298.15 K (kcal/mol): -1510.973901028