Molecule SMILES: C#CC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.42999, 1.80163, 1.36471
Dipole moment mu (Debye): 2.0887
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 906.2509
Zero-point vibrational energy (Hartree): 0.117689
Internal energy at 0 K (Hartree): -362.568624
Internal energy at 298.15 K (Hartree): -362.561017
Enthalpy at 298.15 K (Hartree): -362.560073
Free energy at 298.15 K (Hartree): -362.600631
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1466.8907662691
Atomization energy at 298.15 K (kcal/mol): -1475.44936152
Atomization enthalpy at 298.15 K (kcal/mol): -1483.746913027
Atomization free energy at 298.15 K (kcal/mol): -1366.5960027991