Molecule SMILES: N#CC12OCC1CC=C2
Rotational constants A, B, C (GHz): 2.65659, 1.63179, 1.31809
Dipole moment mu (Debye): 4.9205
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 996.3953
Zero-point vibrational energy (Hartree): 0.125761
Internal energy at 0 K (Hartree): -400.750952
Internal energy at 298.15 K (Hartree): -400.743621
Enthalpy at 298.15 K (Hartree): -400.742677
Free energy at 298.15 K (Hartree): -400.782937
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1677.455176273
Atomization energy at 298.15 K (kcal/mol): -1687.076144261
Atomization enthalpy at 298.15 K (kcal/mol): -1695.966064264
Atomization free energy at 298.15 K (kcal/mol): -1568.0194892