Molecule SMILES: CC#CC1CC(O1)C#N
Rotational constants A, B, C (GHz): 8.1426, 0.65038, 0.63477
Dipole moment mu (Debye): 5.1569
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1728.4675
Zero-point vibrational energy (Hartree): 0.122699
Internal energy at 0 K (Hartree): -400.71337
Internal energy at 298.15 K (Hartree): -400.703968
Enthalpy at 298.15 K (Hartree): -400.703024
Free energy at 298.15 K (Hartree): -400.749858
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1653.8721330351
Atomization energy at 298.15 K (kcal/mol): -1662.1935298841
Atomization enthalpy at 298.15 K (kcal/mol): -1671.083449887
Atomization free energy at 298.15 K (kcal/mol): -1547.2621189891