Molecule SMILES: COCC(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.81841, 0.99909, 0.81514
Dipole moment mu (Debye): 0.9729
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1470.8787
Zero-point vibrational energy (Hartree): 0.168156
Internal energy at 0 K (Hartree): -403.061089
Internal energy at 298.15 K (Hartree): -403.050959
Enthalpy at 298.15 K (Hartree): -403.050015
Free energy at 298.15 K (Hartree): -403.096791
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1871.383695178
Atomization energy at 298.15 K (kcal/mol): -1882.802476451
Atomization enthalpy at 298.15 K (kcal/mol): -1894.064380474
Atomization free energy at 298.15 K (kcal/mol): -1737.538535514