Molecule SMILES: CC(C#C)C1=CCCC1
Rotational constants A, B, C (GHz): 2.86594, 1.04757, 0.95086
Dipole moment mu (Debye): 0.5845
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1369.4707
Zero-point vibrational energy (Hartree): 0.181985
Internal energy at 0 K (Hartree): -349.942579
Internal energy at 298.15 K (Hartree): -349.93309
Enthalpy at 298.15 K (Hartree): -349.932146
Free energy at 298.15 K (Hartree): -349.977189
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2082.2976276951
Atomization energy at 298.15 K (kcal/mol): -2095.0084499991
Atomization enthalpy at 298.15 K (kcal/mol): -2106.863350027
Atomization free energy at 298.15 K (kcal/mol): -1941.6458779081