Molecule SMILES: OC1(C#C)C2C3CC3C12
Rotational constants A, B, C (GHz): 4.14723, 1.26861, 1.13188
Dipole moment mu (Debye): 1.2936
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1092.2035
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -384.566327
Internal energy at 298.15 K (Hartree): -384.558287
Enthalpy at 298.15 K (Hartree): -384.557343
Free energy at 298.15 K (Hartree): -384.59835
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1710.2054984921
Atomization energy at 298.15 K (kcal/mol): -1720.2707428521
Atomization enthalpy at 298.15 K (kcal/mol): -1729.75365886
Atomization free energy at 298.15 K (kcal/mol): -1594.4162827941