Molecule SMILES: CCC1(CO1)C#CC
Rotational constants A, B, C (GHz): 2.89118, 1.32846, 1.01777
Dipole moment mu (Debye): 1.962
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1219.0686
Zero-point vibrational energy (Hartree): 0.150903
Internal energy at 0 K (Hartree): -347.765611
Internal energy at 298.15 K (Hartree): -347.756091
Enthalpy at 298.15 K (Hartree): -347.755147
Free energy at 298.15 K (Hartree): -347.801551
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1738.763433082
Atomization energy at 298.15 K (kcal/mol): -1748.7878893571
Atomization enthalpy at 298.15 K (kcal/mol): -1758.864428879
Atomization free energy at 298.15 K (kcal/mol): -1621.1883267701