Molecule SMILES: N#CC1OC11CCC=C1
Rotational constants A, B, C (GHz): 3.61461, 1.17757, 1.0114
Dipole moment mu (Debye): 4.2596
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1166.092
Zero-point vibrational energy (Hartree): 0.124634
Internal energy at 0 K (Hartree): -400.754148
Internal energy at 298.15 K (Hartree): -400.746328
Enthalpy at 298.15 K (Hartree): -400.745384
Free energy at 298.15 K (Hartree): -400.78721
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1679.460695037
Atomization energy at 298.15 K (kcal/mol): -1688.774811124
Atomization enthalpy at 298.15 K (kcal/mol): -1697.664731127
Atomization free energy at 298.15 K (kcal/mol): -1570.700835157