Molecule SMILES: C#CCOC1C2CC1O2
Rotational constants A, B, C (GHz): 5.91837, 0.78668, 0.76667
Dipole moment mu (Debye): 1.4807
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1474.6847
Zero-point vibrational energy (Hartree): 0.133665
Internal energy at 0 K (Hartree): -421.697432
Internal energy at 298.15 K (Hartree): -421.689081
Enthalpy at 298.15 K (Hartree): -421.688137
Free energy at 298.15 K (Hartree): -421.731454
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1655.7992131741
Atomization energy at 298.15 K (kcal/mol): -1665.668674726
Atomization enthalpy at 298.15 K (kcal/mol): -1675.151590734
Atomization free energy at 298.15 K (kcal/mol): -1541.008364295