Molecule SMILES: O=CCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.98723, 1.01198, 0.83622
Dipole moment mu (Debye): 2.6067
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1358.6457
Zero-point vibrational energy (Hartree): 0.131797
Internal energy at 0 K (Hartree): -421.775911
Internal energy at 298.15 K (Hartree): -421.766372
Enthalpy at 298.15 K (Hartree): -421.765427
Free energy at 298.15 K (Hartree): -421.811464
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1705.0454919851
Atomization energy at 298.15 K (kcal/mol): -1714.1694728451
Atomization enthalpy at 298.15 K (kcal/mol): -1723.651761344
Atomization free energy at 298.15 K (kcal/mol): -1591.2153593851