Molecule SMILES: O=CNCC#CC1CO1
Rotational constants A, B, C (GHz): 7.21535, 0.50809, 0.50083
Dipole moment mu (Debye): 2.1123
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 2112.0906
Zero-point vibrational energy (Hartree): 0.122832
Internal energy at 0 K (Hartree): -437.84835
Internal energy at 298.15 K (Hartree): -437.838865
Enthalpy at 298.15 K (Hartree): -437.837921
Free energy at 298.15 K (Hartree): -437.885889
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1601.897445092
Atomization energy at 298.15 K (kcal/mol): -1610.1661311851
Atomization enthalpy at 298.15 K (kcal/mol): -1619.056051188
Atomization free energy at 298.15 K (kcal/mol): -1495.6909193331