Molecule SMILES: COC1(CC1C=O)C#C
Rotational constants A, B, C (GHz): 2.46193, 1.15979, 0.9462
Dipole moment mu (Debye): 3.9879
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1281.396
Zero-point vibrational energy (Hartree): 0.13178
Internal energy at 0 K (Hartree): -421.771858
Internal energy at 298.15 K (Hartree): -421.762221
Enthalpy at 298.15 K (Hartree): -421.761277
Free energy at 298.15 K (Hartree): -421.806596
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1702.5021980081
Atomization energy at 298.15 K (kcal/mol): -1711.564682986
Atomization enthalpy at 298.15 K (kcal/mol): -1721.047598994
Atomization free energy at 298.15 K (kcal/mol): -1588.1606455731