Molecule SMILES: CC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 4.45624, 1.07878, 0.94456
Dipole moment mu (Debye): 0.7767
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1269.691
Zero-point vibrational energy (Hartree): 0.175169
Internal energy at 0 K (Hartree): -311.829209
Internal energy at 298.15 K (Hartree): -311.820066
Enthalpy at 298.15 K (Hartree): -311.819122
Free energy at 298.15 K (Hartree): -311.862996
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1915.004983313
Atomization energy at 298.15 K (kcal/mol): -1927.0437434781
Atomization enthalpy at 298.15 K (kcal/mol): -1938.30627501
Atomization free energy at 298.15 K (kcal/mol): -1782.9639120241