Molecule SMILES: CC#CC12CC1OCO2
Rotational constants A, B, C (GHz): 4.35564, 0.91425, 0.85162
Dipole moment mu (Debye): 1.3498
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1404.9729
Zero-point vibrational energy (Hartree): 0.134634
Internal energy at 0 K (Hartree): -421.773718
Internal energy at 298.15 K (Hartree): -421.765005
Enthalpy at 298.15 K (Hartree): -421.764061
Free energy at 298.15 K (Hartree): -421.808307
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1703.669364748
Atomization energy at 298.15 K (kcal/mol): -1713.3116680421
Atomization enthalpy at 298.15 K (kcal/mol): -1722.7945840501
Atomization free energy at 298.15 K (kcal/mol): -1589.2343134721