Molecule SMILES: O=C1CC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.55738, 1.42806, 1.05696
Dipole moment mu (Debye): 2.3867
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1144.7265
Zero-point vibrational energy (Hartree): 0.133784
Internal energy at 0 K (Hartree): -384.653448
Internal energy at 298.15 K (Hartree): -384.644837
Enthalpy at 298.15 K (Hartree): -384.643893
Free energy at 298.15 K (Hartree): -384.687004
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1764.8747100811
Atomization energy at 298.15 K (kcal/mol): -1774.5816468021
Atomization enthalpy at 298.15 K (kcal/mol): -1784.06456281
Atomization free energy at 298.15 K (kcal/mol): -1650.0474656801