Molecule SMILES: N#CCC1COCO1
Rotational constants A, B, C (GHz): 5.16961, 1.29803, 1.14966
Dipole moment mu (Debye): 4.4508
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1008.3247
Zero-point vibrational energy (Hartree): 0.119817
Internal energy at 0 K (Hartree): -399.808727
Internal energy at 298.15 K (Hartree): -399.801288
Enthalpy at 298.15 K (Hartree): -399.800344
Free energy at 298.15 K (Hartree): -399.841472
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1480.881706933
Atomization energy at 298.15 K (kcal/mol): -1489.545096187
Atomization enthalpy at 298.15 K (kcal/mol): -1497.842647694
Atomization free energy at 298.15 K (kcal/mol): -1380.794021433