Molecule SMILES: C#CC1CCOC=NC1
Rotational constants A, B, C (GHz): 2.37193, 1.48176, 1.26908
Dipole moment mu (Debye): 2.1415
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1079.476
Zero-point vibrational energy (Hartree): 0.148404
Internal energy at 0 K (Hartree): -401.917376
Internal energy at 298.15 K (Hartree): -401.908997
Enthalpy at 298.15 K (Hartree): -401.908053
Free energy at 298.15 K (Hartree): -401.950555
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1781.5451141751
Atomization energy at 298.15 K (kcal/mol): -1792.2855582191
Atomization enthalpy at 298.15 K (kcal/mol): -1802.361470232
Atomization free energy at 298.15 K (kcal/mol): -1659.4877110761