Molecule SMILES: CC1(CC2CC12)C#C
Rotational constants A, B, C (GHz): 3.68386, 1.71468, 1.50954
Dipole moment mu (Debye): 0.5972
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 916.4991
Zero-point vibrational energy (Hartree): 0.152718
Internal energy at 0 K (Hartree): -310.60685
Internal energy at 298.15 K (Hartree): -310.599017
Enthalpy at 298.15 K (Hartree): -310.598073
Free energy at 298.15 K (Hartree): -310.638366
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1775.815329496
Atomization energy at 298.15 K (kcal/mol): -1786.8990209631
Atomization enthalpy at 298.15 K (kcal/mol): -1796.975560485
Atomization free energy at 298.15 K (kcal/mol): -1655.7201470401