Molecule SMILES: CCC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.01994, 1.62989, 1.08858
Dipole moment mu (Debye): 0.7632
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1203.8497
Zero-point vibrational energy (Hartree): 0.181651
Internal energy at 0 K (Hartree): -349.896177
Internal energy at 298.15 K (Hartree): -349.887027
Enthalpy at 298.15 K (Hartree): -349.886083
Free energy at 298.15 K (Hartree): -349.929894
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -2053.1799550771
Atomization energy at 298.15 K (kcal/mol): -2066.1035029321
Atomization enthalpy at 298.15 K (kcal/mol): -2077.95840296
Atomization free energy at 298.15 K (kcal/mol): -1911.967839753