Molecule SMILES: CC1C(C#C)N1CCO
Rotational constants A, B, C (GHz): 2.60383, 1.02393, 0.89969
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1385.5105
Zero-point vibrational energy (Hartree): 0.168607
Internal energy at 0 K (Hartree): -403.079288
Internal energy at 298.15 K (Hartree): -403.069277
Enthalpy at 298.15 K (Hartree): -403.068333
Free energy at 298.15 K (Hartree): -403.114626
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1882.8037314691
Atomization energy at 298.15 K (kcal/mol): -1894.2971863131
Atomization enthalpy at 298.15 K (kcal/mol): -1905.559090336
Atomization free energy at 298.15 K (kcal/mol): -1748.7301585291