Molecule SMILES: CC#CC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.72042, 1.00997, 0.95045
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1322.7021
Zero-point vibrational energy (Hartree): 0.109897
Internal energy at 0 K (Hartree): -457.752269
Internal energy at 298.15 K (Hartree): -457.742784
Enthalpy at 298.15 K (Hartree): -457.74184
Free energy at 298.15 K (Hartree): -457.78864
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1553.8766913581
Atomization energy at 298.15 K (kcal/mol): -1561.256824707
Atomization enthalpy at 298.15 K (kcal/mol): -1569.5537487051
Atomization free energy at 298.15 K (kcal/mol): -1453.67479922