Molecule SMILES: CCc1cc([nH]n1)C#C
Rotational constants A, B, C (GHz): 4.90708, 0.88435, 0.79268
Dipole moment mu (Debye): 1.3186
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1448.4713
Zero-point vibrational energy (Hartree): 0.136321
Internal energy at 0 K (Hartree): -380.873053
Internal energy at 298.15 K (Hartree): -380.864265
Enthalpy at 298.15 K (Hartree): -380.863321
Free energy at 298.15 K (Hartree): -380.907307
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1741.803714187
Atomization energy at 298.15 K (kcal/mol): -1751.398954306
Atomization enthalpy at 298.15 K (kcal/mol): -1760.881870314
Atomization free energy at 298.15 K (kcal/mol): -1627.054280902