Molecule SMILES: O=C1CC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.50067, 1.65036, 1.13653
Dipole moment mu (Debye): 2.9791
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1075.5038
Zero-point vibrational energy (Hartree): 0.135371
Internal energy at 0 K (Hartree): -384.672458
Internal energy at 298.15 K (Hartree): -384.664481
Enthalpy at 298.15 K (Hartree): -384.663537
Free energy at 298.15 K (Hartree): -384.705204
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1776.8036561711
Atomization energy at 298.15 K (kcal/mol): -1786.908433598
Atomization enthalpy at 298.15 K (kcal/mol): -1796.391349606
Atomization free energy at 298.15 K (kcal/mol): -1661.4681294801