Molecule SMILES: C#CC12CC1OCO2
Rotational constants A, B, C (GHz): 4.61495, 1.72507, 1.50926
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 836.8719
Zero-point vibrational energy (Hartree): 0.106299
Internal energy at 0 K (Hartree): -382.472927
Internal energy at 298.15 K (Hartree): -382.46607
Enthalpy at 298.15 K (Hartree): -382.465126
Free energy at 298.15 K (Hartree): -382.503781
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1419.1109759911
Atomization energy at 298.15 K (kcal/mol): -1427.2516502481
Atomization enthalpy at 298.15 K (kcal/mol): -1434.95620575
Atomization free energy at 298.15 K (kcal/mol): -1324.8302587771