Molecule SMILES: COC(CO)CCC#C
Rotational constants A, B, C (GHz): 2.66641, 0.8054, 0.67323
Dipole moment mu (Debye): 2.5
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1702.0669
Zero-point vibrational energy (Hartree): 0.179258
Internal energy at 0 K (Hartree): -424.179415
Internal energy at 298.15 K (Hartree): -424.168475
Enthalpy at 298.15 K (Hartree): -424.167531
Free energy at 298.15 K (Hartree): -424.216344
Heat capacity at 298.15 K (cal/mol K): 38.715
Atomization energy at 0 K (kcal/mol): -1957.5626436931
Atomization energy at 298.15 K (kcal/mol): -1969.36169542
Atomization enthalpy at 298.15 K (kcal/mol): -1981.216595448
Atomization free energy at 298.15 K (kcal/mol): -1817.854039933