Molecule SMILES: COCC1(CC#C)CO1
Rotational constants A, B, C (GHz): 1.81356, 1.35618, 0.89458
Dipole moment mu (Debye): 1.6846
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1357.1538
Zero-point vibrational energy (Hartree): 0.155562
Internal energy at 0 K (Hartree): -422.955516
Internal energy at 298.15 K (Hartree): -422.945428
Enthalpy at 298.15 K (Hartree): -422.944484
Free energy at 298.15 K (Hartree): -422.991484
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1817.4066260161
Atomization energy at 298.15 K (kcal/mol): -1827.9632099231
Atomization enthalpy at 298.15 K (kcal/mol): -1838.632117941
Atomization free energy at 298.15 K (kcal/mol): -1690.4659478791