Molecule SMILES: CC(CC1CC1C)C#C
Rotational constants A, B, C (GHz): 3.16396, 0.81515, 0.70363
Dipole moment mu (Debye): 0.8321
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1681.3639
Zero-point vibrational energy (Hartree): 0.203339
Internal energy at 0 K (Hartree): -351.116536
Internal energy at 298.15 K (Hartree): -351.105879
Enthalpy at 298.15 K (Hartree): -351.104935
Free energy at 298.15 K (Hartree): -351.152606
Heat capacity at 298.15 K (cal/mol K): 39.545
Atomization energy at 0 K (kcal/mol): -2191.114590894
Atomization energy at 298.15 K (kcal/mol): -2204.8695881741
Atomization enthalpy at 298.15 K (kcal/mol): -2217.910480212
Atomization free energy at 298.15 K (kcal/mol): -2038.0080424751