Molecule SMILES: CC(C#C)C1COC1=N
Rotational constants A, B, C (GHz): 2.46386, 1.3408, 0.90916
Dipole moment mu (Debye): 2.7045
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1263.1989
Zero-point vibrational energy (Hartree): 0.146046
Internal energy at 0 K (Hartree): -401.912187
Internal energy at 298.15 K (Hartree): -401.902971
Enthalpy at 298.15 K (Hartree): -401.902026
Free energy at 298.15 K (Hartree): -401.94656
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1778.2889699741
Atomization energy at 298.15 K (kcal/mol): -1788.5041889851
Atomization enthalpy at 298.15 K (kcal/mol): -1798.579473489
Atomization free energy at 298.15 K (kcal/mol): -1656.980812621