Molecule SMILES: O=C1OCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.44769, 1.61883, 1.43325
Dipole moment mu (Debye): 4.4053
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 968.9711
Zero-point vibrational energy (Hartree): 0.11292
Internal energy at 0 K (Hartree): -420.621565
Internal energy at 298.15 K (Hartree): -420.614081
Enthalpy at 298.15 K (Hartree): -420.613137
Free energy at 298.15 K (Hartree): -420.653696
Heat capacity at 298.15 K (cal/mol K): 28.485
Atomization energy at 0 K (kcal/mol): -1608.534607785
Atomization energy at 298.15 K (kcal/mol): -1617.171014152
Atomization enthalpy at 298.15 K (kcal/mol): -1625.46793815
Atomization free energy at 298.15 K (kcal/mol): -1505.928101159