Molecule SMILES: C#CCOC=NC1CC1
Rotational constants A, B, C (GHz): 9.50878, 0.51719, 0.51094
Dipole moment mu (Debye): 2.6738
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 2130.1842
Zero-point vibrational energy (Hartree): 0.144435
Internal energy at 0 K (Hartree): -401.88397
Internal energy at 298.15 K (Hartree): -401.874196
Enthalpy at 298.15 K (Hartree): -401.873252
Free energy at 298.15 K (Hartree): -401.921488
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1760.582548521
Atomization energy at 298.15 K (kcal/mol): -1770.44761751
Atomization enthalpy at 298.15 K (kcal/mol): -1780.523529523
Atomization free energy at 298.15 K (kcal/mol): -1641.247906973