Molecule SMILES: OC1CC1(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.4822, 1.39388, 1.11047
Dipole moment mu (Debye): 1.6428
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1153.3039
Zero-point vibrational energy (Hartree): 0.144947
Internal energy at 0 K (Hartree): -401.856215
Internal energy at 298.15 K (Hartree): -401.847023
Enthalpy at 298.15 K (Hartree): -401.846079
Free energy at 298.15 K (Hartree): -401.890004
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1743.1660362261
Atomization energy at 298.15 K (kcal/mol): -1753.3963154531
Atomization enthalpy at 298.15 K (kcal/mol): -1763.472227466
Atomization free energy at 298.15 K (kcal/mol): -1621.4914136171