Molecule SMILES: COCC#CCC1CN1
Rotational constants A, B, C (GHz): 7.18039, 0.4746, 0.46287
Dipole moment mu (Debye): 1.2772
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 2393.2469
Zero-point vibrational energy (Hartree): 0.169224
Internal energy at 0 K (Hartree): -403.072377
Internal energy at 298.15 K (Hartree): -403.062008
Enthalpy at 298.15 K (Hartree): -403.061063
Free energy at 298.15 K (Hartree): -403.110307
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -1878.4670167701
Atomization energy at 298.15 K (kcal/mol): -1889.7358233921
Atomization enthalpy at 298.15 K (kcal/mol): -1900.997099906
Atomization free energy at 298.15 K (kcal/mol): -1746.019947158