Molecule SMILES: CC#CC1CCC1=NO
Rotational constants A, B, C (GHz): 2.7079, 0.8961, 0.71241
Dipole moment mu (Debye): 0.767
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1602.7596
Zero-point vibrational energy (Hartree): 0.145139
Internal energy at 0 K (Hartree): -401.872221
Internal energy at 298.15 K (Hartree): -401.862231
Enthalpy at 298.15 K (Hartree): -401.861286
Free energy at 298.15 K (Hartree): -401.910158
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1753.2099452801
Atomization energy at 298.15 K (kcal/mol): -1762.9394723251
Atomization enthalpy at 298.15 K (kcal/mol): -1773.014756829
Atomization free energy at 298.15 K (kcal/mol): -1634.1382300031