Molecule SMILES: OC(C#C)(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.05149, 1.56797, 1.11873
Dipole moment mu (Debye): 2.398
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1127.8253
Zero-point vibrational energy (Hartree): 0.12077
Internal energy at 0 K (Hartree): -400.63182
Internal energy at 298.15 K (Hartree): -400.622328
Enthalpy at 298.15 K (Hartree): -400.621384
Free energy at 298.15 K (Hartree): -400.665936
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1602.6987740851
Atomization energy at 298.15 K (kcal/mol): -1610.9636951241
Atomization enthalpy at 298.15 K (kcal/mol): -1619.853615127
Atomization free energy at 298.15 K (kcal/mol): -1494.6003086911