Molecule SMILES: C#CCOC1CC1C#N
Rotational constants A, B, C (GHz): 2.85462, 1.00718, 0.81195
Dipole moment mu (Debye): 4.1974
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1384.7927
Zero-point vibrational energy (Hartree): 0.121935
Internal energy at 0 K (Hartree): -400.694724
Internal energy at 298.15 K (Hartree): -400.685625
Enthalpy at 298.15 K (Hartree): -400.684681
Free energy at 298.15 K (Hartree): -400.729548
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1642.1716002211
Atomization energy at 298.15 K (kcal/mol): -1650.6831322971
Atomization enthalpy at 298.15 K (kcal/mol): -1659.5730523
Atomization free energy at 298.15 K (kcal/mol): -1534.5174111991