Molecule SMILES: CC1=CCC(C1)C#C
Rotational constants A, B, C (GHz): 5.15963, 1.24244, 1.05479
Dipole moment mu (Debye): 0.9136
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1132.4152
Zero-point vibrational energy (Hartree): 0.153196
Internal energy at 0 K (Hartree): -310.658209
Internal energy at 298.15 K (Hartree): -310.650032
Enthalpy at 298.15 K (Hartree): -310.649088
Free energy at 298.15 K (Hartree): -310.690672
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1808.043564227
Atomization energy at 298.15 K (kcal/mol): -1818.9113925981
Atomization enthalpy at 298.15 K (kcal/mol): -1828.98793212
Atomization free energy at 298.15 K (kcal/mol): -1688.5426327941