Molecule SMILES: O=C1CCN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.4336, 1.55811, 1.41283
Dipole moment mu (Debye): 2.2104
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 995.9984
Zero-point vibrational energy (Hartree): 0.123992
Internal energy at 0 K (Hartree): -400.710649
Internal energy at 298.15 K (Hartree): -400.702892
Enthalpy at 298.15 K (Hartree): -400.701948
Free energy at 298.15 K (Hartree): -400.742997
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1652.164681046
Atomization energy at 298.15 K (kcal/mol): -1661.5183302
Atomization enthalpy at 298.15 K (kcal/mol): -1670.408250203
Atomization free energy at 298.15 K (kcal/mol): -1542.95677974