Molecule SMILES: CC1C(O)C2OC12C#C
Rotational constants A, B, C (GHz): 3.22297, 1.27868, 1.07331
Dipole moment mu (Debye): 1.6409
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1138.7749
Zero-point vibrational energy (Hartree): 0.13346
Internal energy at 0 K (Hartree): -421.753118
Internal energy at 298.15 K (Hartree): -421.74436
Enthalpy at 298.15 K (Hartree): -421.743415
Free energy at 298.15 K (Hartree): -421.786299
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1690.742679348
Atomization energy at 298.15 K (kcal/mol): -1700.356744737
Atomization enthalpy at 298.15 K (kcal/mol): -1709.8390332361
Atomization free energy at 298.15 K (kcal/mol): -1575.4240954