Molecule SMILES: CC1CCC(C)=C1C#C
Rotational constants A, B, C (GHz): 1.87887, 1.72675, 0.94688
Dipole moment mu (Debye): 0.8237
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1288.8141
Zero-point vibrational energy (Hartree): 0.181172
Internal energy at 0 K (Hartree): -349.960333
Internal energy at 298.15 K (Hartree): -349.950618
Enthalpy at 298.15 K (Hartree): -349.949674
Free energy at 298.15 K (Hartree): -349.994527
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -2093.438422481
Atomization energy at 298.15 K (kcal/mol): -2106.0074277511
Atomization enthalpy at 298.15 K (kcal/mol): -2117.862327779
Atomization free energy at 298.15 K (kcal/mol): -1952.5256289501