Molecule SMILES: CCC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 2.22737, 1.40672, 1.13469
Dipole moment mu (Debye): 0.7646
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1214.8402
Zero-point vibrational energy (Hartree): 0.181693
Internal energy at 0 K (Hartree): -349.938546
Internal energy at 298.15 K (Hartree): -349.929164
Enthalpy at 298.15 K (Hartree): -349.92822
Free energy at 298.15 K (Hartree): -349.97244
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2079.766883898
Atomization energy at 298.15 K (kcal/mol): -2092.5448496651
Atomization enthalpy at 298.15 K (kcal/mol): -2104.399749693
Atomization free energy at 298.15 K (kcal/mol): -1938.6658376671