Molecule SMILES: CC#CC1(C)COC=N1
Rotational constants A, B, C (GHz): 3.0925, 0.99131, 0.91744
Dipole moment mu (Debye): 1.611
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1374.9258
Zero-point vibrational energy (Hartree): 0.146414
Internal energy at 0 K (Hartree): -401.940738
Internal energy at 298.15 K (Hartree): -401.931166
Enthalpy at 298.15 K (Hartree): -401.930222
Free energy at 298.15 K (Hartree): -401.977547
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1796.2049794331
Atomization energy at 298.15 K (kcal/mol): -1806.1968052401
Atomization enthalpy at 298.15 K (kcal/mol): -1816.272717253
Atomization free energy at 298.15 K (kcal/mol): -1676.4254340041