Molecule SMILES: CC#CCC1COC1=N
Rotational constants A, B, C (GHz): 3.64348, 0.8265, 0.70165
Dipole moment mu (Debye): 2.2005
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1605.466
Zero-point vibrational energy (Hartree): 0.146371
Internal energy at 0 K (Hartree): -401.923113
Internal energy at 298.15 K (Hartree): -401.913449
Enthalpy at 298.15 K (Hartree): -401.912505
Free energy at 298.15 K (Hartree): -401.959811
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1785.1451333081
Atomization energy at 298.15 K (kcal/mol): -1795.0792282871
Atomization enthalpy at 298.15 K (kcal/mol): -1805.1551403
Atomization free energy at 298.15 K (kcal/mol): -1665.2959343801