Molecule SMILES: O=C1CCC2CC12C#C
Rotational constants A, B, C (GHz): 2.60212, 1.6024, 1.15868
Dipole moment mu (Debye): 3.4245
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1074.4187
Zero-point vibrational energy (Hartree): 0.135747
Internal energy at 0 K (Hartree): -384.680453
Internal energy at 298.15 K (Hartree): -384.672453
Enthalpy at 298.15 K (Hartree): -384.671509
Free energy at 298.15 K (Hartree): -384.712848
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1781.820590626
Atomization energy at 298.15 K (kcal/mol): -1791.910935346
Atomization enthalpy at 298.15 K (kcal/mol): -1801.393851354
Atomization free energy at 298.15 K (kcal/mol): -1666.2648082761