Molecule SMILES: CC#CC1CC1
Rotational constants A, B, C (GHz): 13.64625, 1.58265, 1.55333
Dipole moment mu (Debye): 0.1421
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 812.7972
Zero-point vibrational energy (Hartree): 0.118893
Internal energy at 0 K (Hartree): -233.262752
Internal energy at 298.15 K (Hartree): -233.255758
Enthalpy at 298.15 K (Hartree): -233.254814
Free energy at 298.15 K (Hartree): -233.294462
Heat capacity at 298.15 K (cal/mol K): 23.778
Atomization energy at 0 K (kcal/mol): -1367.929459424
Atomization energy at 298.15 K (kcal/mol): -1375.984164948
Atomization enthalpy at 298.15 K (kcal/mol): -1383.689975468
Atomization free energy at 298.15 K (kcal/mol): -1279.581212296