Molecule SMILES: N#CC1CC11OCC=C1
Rotational constants A, B, C (GHz): 3.34545, 1.27378, 1.08748
Dipole moment mu (Debye): 5.4635
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1117.0026
Zero-point vibrational energy (Hartree): 0.124481
Internal energy at 0 K (Hartree): -400.749181
Internal energy at 298.15 K (Hartree): -400.741431
Enthalpy at 298.15 K (Hartree): -400.740487
Free energy at 298.15 K (Hartree): -400.781814
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1676.343857834
Atomization energy at 298.15 K (kcal/mol): -1685.701899551
Atomization enthalpy at 298.15 K (kcal/mol): -1694.591819554
Atomization free energy at 298.15 K (kcal/mol): -1567.314796593