Molecule SMILES: CCC#CC1COC1=N
Rotational constants A, B, C (GHz): 3.94039, 0.70417, 0.6373
Dipole moment mu (Debye): 2.4996
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1785.6524
Zero-point vibrational energy (Hartree): 0.14678
Internal energy at 0 K (Hartree): -401.922
Internal energy at 298.15 K (Hartree): -401.912511
Enthalpy at 298.15 K (Hartree): -401.911566
Free energy at 298.15 K (Hartree): -401.959528
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1784.4467157911
Atomization energy at 298.15 K (kcal/mol): -1794.4906248451
Atomization enthalpy at 298.15 K (kcal/mol): -1804.565909349
Atomization free energy at 298.15 K (kcal/mol): -1665.118349333