Molecule SMILES: OC1(CC1N1CC1)C#C
Rotational constants A, B, C (GHz): 3.50077, 0.99147, 0.97482
Dipole moment mu (Debye): 3.3352
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1298.989
Zero-point vibrational energy (Hartree): 0.145155
Internal energy at 0 K (Hartree): -401.855953
Internal energy at 298.15 K (Hartree): -401.847007
Enthalpy at 298.15 K (Hartree): -401.846063
Free energy at 298.15 K (Hartree): -401.889662
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1743.001628868
Atomization energy at 298.15 K (kcal/mol): -1753.3862753091
Atomization enthalpy at 298.15 K (kcal/mol): -1763.462187322
Atomization free energy at 298.15 K (kcal/mol): -1621.276805539