Molecule SMILES: C#CC1C2COCC12
Rotational constants A, B, C (GHz): 3.37843, 1.97368, 1.79253
Dipole moment mu (Debye): 1.915
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 810.927
Zero-point vibrational energy (Hartree): 0.13114
Internal energy at 0 K (Hartree): -346.558255
Internal energy at 298.15 K (Hartree): -346.551216
Enthalpy at 298.15 K (Hartree): -346.550272
Free energy at 298.15 K (Hartree): -346.589385
Heat capacity at 298.15 K (cal/mol K): 27.007
Atomization energy at 0 K (kcal/mol): -1608.988296792
Atomization energy at 298.15 K (kcal/mol): -1618.7924974081
Atomization enthalpy at 298.15 K (kcal/mol): -1627.68304492
Atomization free energy at 298.15 K (kcal/mol): -1501.7658339621