Molecule SMILES: C#CC1CC=CC=CC1
Rotational constants A, B, C (GHz): 2.11233, 1.57836, 1.37223
Dipole moment mu (Debye): 0.8033
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1082.406
Zero-point vibrational energy (Hartree): 0.16011
Internal energy at 0 K (Hartree): -348.732609
Internal energy at 298.15 K (Hartree): -348.72416
Enthalpy at 298.15 K (Hartree): -348.723216
Free energy at 298.15 K (Hartree): -348.766091
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1950.8821828791
Atomization energy at 298.15 K (kcal/mol): -1962.4685090551
Atomization enthalpy at 298.15 K (kcal/mol): -1973.137417073
Atomization free energy at 298.15 K (kcal/mol): -1822.8935647121