Molecule SMILES: C#CCN1C2COCC12
Rotational constants A, B, C (GHz): 3.38449, 1.19571, 1.12699
Dipole moment mu (Debye): 1.2036
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1145.5402
Zero-point vibrational energy (Hartree): 0.147659
Internal energy at 0 K (Hartree): -401.876032
Internal energy at 298.15 K (Hartree): -401.867871
Enthalpy at 298.15 K (Hartree): -401.866927
Free energy at 298.15 K (Hartree): -401.909203
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1755.601382079
Atomization energy at 298.15 K (kcal/mol): -1766.478623085
Atomization enthalpy at 298.15 K (kcal/mol): -1776.554535098
Atomization free energy at 298.15 K (kcal/mol): -1633.538958908