Molecule SMILES: CCC#CC1(CC1)C
Rotational constants A, B, C (GHz): 4.50744, 0.89116, 0.84539
Dipole moment mu (Debye): 0.0593
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1481.0851
Zero-point vibrational energy (Hartree): 0.175397
Internal energy at 0 K (Hartree): -311.842519
Internal energy at 298.15 K (Hartree): -311.832968
Enthalpy at 298.15 K (Hartree): -311.832024
Free energy at 298.15 K (Hartree): -311.877936
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1923.357128103
Atomization energy at 298.15 K (kcal/mol): -1935.1398645961
Atomization enthalpy at 298.15 K (kcal/mol): -1946.402396128
Atomization free energy at 298.15 K (kcal/mol): -1792.338896484