Molecule SMILES: CN1CC1(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.47404, 1.38028, 1.10694
Dipole moment mu (Debye): 2.3067
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1169.3345
Zero-point vibrational energy (Hartree): 0.144838
Internal energy at 0 K (Hartree): -401.853046
Internal energy at 298.15 K (Hartree): -401.843883
Enthalpy at 298.15 K (Hartree): -401.842939
Free energy at 298.15 K (Hartree): -401.886911
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1741.177460205
Atomization energy at 298.15 K (kcal/mol): -1751.4259371931
Atomization enthalpy at 298.15 K (kcal/mol): -1761.501849206
Atomization free energy at 298.15 K (kcal/mol): -1619.55052828