Molecule SMILES: CC#CC1CCOC=N1
Rotational constants A, B, C (GHz): 4.67228, 0.81638, 0.73155
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1560.8739
Zero-point vibrational energy (Hartree): 0.148107
Internal energy at 0 K (Hartree): -401.936336
Internal energy at 298.15 K (Hartree): -401.927322
Enthalpy at 298.15 K (Hartree): -401.926378
Free energy at 298.15 K (Hartree): -401.97183
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1793.442684815
Atomization energy at 298.15 K (kcal/mol): -1803.7846606441
Atomization enthalpy at 298.15 K (kcal/mol): -1813.860572657
Atomization free energy at 298.15 K (kcal/mol): -1672.8379650511