Molecule SMILES: CC1C2C3CC2(C#C)C13
Rotational constants A, B, C (GHz): 3.02884, 1.41154, 1.10108
Dipole moment mu (Debye): 0.6717
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1148.6125
Zero-point vibrational energy (Hartree): 0.158523
Internal energy at 0 K (Hartree): -348.651936
Internal energy at 298.15 K (Hartree): -348.643928
Enthalpy at 298.15 K (Hartree): -348.642984
Free energy at 298.15 K (Hartree): -348.684101
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1900.259149322
Atomization energy at 298.15 K (kcal/mol): -1912.1222069671
Atomization enthalpy at 298.15 K (kcal/mol): -1922.791114985
Atomization free energy at 298.15 K (kcal/mol): -1771.4441018021