Molecule SMILES: O=C1CCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.25861, 1.7417, 1.47122
Dipole moment mu (Debye): 3.8432
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 970.3745
Zero-point vibrational energy (Hartree): 0.123981
Internal energy at 0 K (Hartree): -400.721837
Internal energy at 298.15 K (Hartree): -400.713929
Enthalpy at 298.15 K (Hartree): -400.712985
Free energy at 298.15 K (Hartree): -400.75492
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1659.1852517381
Atomization energy at 298.15 K (kcal/mol): -1668.444147033
Atomization enthalpy at 298.15 K (kcal/mol): -1677.334067036
Atomization free energy at 298.15 K (kcal/mol): -1550.4385695471