Molecule SMILES: CC1(O)C2OCC12C#C
Rotational constants A, B, C (GHz): 2.29425, 1.6618, 1.18698
Dipole moment mu (Debye): 1.0418
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1074.0788
Zero-point vibrational energy (Hartree): 0.132798
Internal energy at 0 K (Hartree): -421.740412
Internal energy at 298.15 K (Hartree): -421.731525
Enthalpy at 298.15 K (Hartree): -421.730581
Free energy at 298.15 K (Hartree): -421.773335
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1682.769549994
Atomization energy at 298.15 K (kcal/mol): -1692.302666722
Atomization enthalpy at 298.15 K (kcal/mol): -1701.78558273
Atomization free energy at 298.15 K (kcal/mol): -1567.289068724