Molecule SMILES: CC1(CC2CCC12)C#C
Rotational constants A, B, C (GHz): 3.07822, 1.26526, 1.14846
Dipole moment mu (Debye): 0.7004
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1181.1634
Zero-point vibrational energy (Hartree): 0.181804
Internal energy at 0 K (Hartree): -349.89764
Internal energy at 298.15 K (Hartree): -349.888779
Enthalpy at 298.15 K (Hartree): -349.887835
Free energy at 298.15 K (Hartree): -349.931142
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -2054.0980007441
Atomization energy at 298.15 K (kcal/mol): -2067.2028987001
Atomization enthalpy at 298.15 K (kcal/mol): -2079.057798728
Atomization free energy at 298.15 K (kcal/mol): -1912.7509709851