Molecule SMILES: OCC12NC1CC2C#C
Rotational constants A, B, C (GHz): 2.00232, 1.66717, 1.09928
Dipole moment mu (Debye): 2.1998
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1142.8887
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -401.859066
Internal energy at 298.15 K (Hartree): -401.850131
Enthalpy at 298.15 K (Hartree): -401.849186
Free energy at 298.15 K (Hartree): -401.892931
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1744.955064385
Atomization energy at 298.15 K (kcal/mol): -1755.346613425
Atomization enthalpy at 298.15 K (kcal/mol): -1765.421897929
Atomization free energy at 298.15 K (kcal/mol): -1623.32813246