Molecule SMILES: CC#CCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.71483, 0.97194, 0.81569
Dipole moment mu (Debye): 3.4443
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1444.8871
Zero-point vibrational energy (Hartree): 0.121422
Internal energy at 0 K (Hartree): -400.710787
Internal energy at 298.15 K (Hartree): -400.701019
Enthalpy at 298.15 K (Hartree): -400.700075
Free energy at 298.15 K (Hartree): -400.748233
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1652.251277288
Atomization energy at 298.15 K (kcal/mol): -1660.3430058431
Atomization enthalpy at 298.15 K (kcal/mol): -1669.232925846
Atomization free energy at 298.15 K (kcal/mol): -1546.2424168641