Molecule SMILES: N#CC#CC1COCO1
Rotational constants A, B, C (GHz): 5.71286, 0.69552, 0.66827
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1589.7018
Zero-point vibrational energy (Hartree): 0.101656
Internal energy at 0 K (Hartree): -436.659398
Internal energy at 298.15 K (Hartree): -436.65133
Enthalpy at 298.15 K (Hartree): -436.650386
Free energy at 298.15 K (Hartree): -436.693621
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1483.6709844381
Atomization energy at 298.15 K (kcal/mol): -1491.051745296
Atomization enthalpy at 298.15 K (kcal/mol): -1498.755673289
Atomization free energy at 298.15 K (kcal/mol): -1388.754600607