Molecule SMILES: O=C1CCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.48601, 1.18263, 1.08378
Dipole moment mu (Debye): 2.713
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1148.6266
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -384.681635
Internal energy at 298.15 K (Hartree): -384.673643
Enthalpy at 298.15 K (Hartree): -384.672699
Free energy at 298.15 K (Hartree): -384.714092
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1782.5623062641
Atomization energy at 298.15 K (kcal/mol): -1792.6576710561
Atomization enthalpy at 298.15 K (kcal/mol): -1802.140587064
Atomization free energy at 298.15 K (kcal/mol): -1667.045429472