Molecule SMILES: C#CC1OC2COCC12
Rotational constants A, B, C (GHz): 3.12691, 1.36507, 1.14748
Dipole moment mu (Debye): 1.5221
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1084.1159
Zero-point vibrational energy (Hartree): 0.136414
Internal energy at 0 K (Hartree): -421.766741
Internal energy at 298.15 K (Hartree): -421.759002
Enthalpy at 298.15 K (Hartree): -421.758057
Free energy at 298.15 K (Hartree): -421.799556
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1699.2912344551
Atomization energy at 298.15 K (kcal/mol): -1709.544731515
Atomization enthalpy at 298.15 K (kcal/mol): -1719.027020014
Atomization free energy at 298.15 K (kcal/mol): -1583.742982213