Molecule SMILES: O=CC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.23843, 1.60284, 1.09634
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1085.0888
Zero-point vibrational energy (Hartree): 0.110305
Internal energy at 0 K (Hartree): -420.543523
Internal energy at 298.15 K (Hartree): -420.535467
Enthalpy at 298.15 K (Hartree): -420.534523
Free energy at 298.15 K (Hartree): -420.57655
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1559.562550407
Atomization energy at 298.15 K (kcal/mol): -1567.840021626
Atomization enthalpy at 298.15 K (kcal/mol): -1576.136945624
Atomization free energy at 298.15 K (kcal/mol): -1457.5182918451