Molecule SMILES: CC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 3.47239, 1.40646, 1.0592
Dipole moment mu (Debye): 0.6502
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1148.5006
Zero-point vibrational energy (Hartree): 0.175981
Internal energy at 0 K (Hartree): -311.831084
Internal energy at 298.15 K (Hartree): -311.822275
Enthalpy at 298.15 K (Hartree): -311.821331
Free energy at 298.15 K (Hartree): -311.86441
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1916.181562688
Atomization energy at 298.15 K (kcal/mol): -1928.429910859
Atomization enthalpy at 298.15 K (kcal/mol): -1939.692442391
Atomization free energy at 298.15 K (kcal/mol): -1783.8512097501