Molecule SMILES: CC#CC12CCC1C2O
Rotational constants A, B, C (GHz): 3.43278, 0.91007, 0.82138
Dipole moment mu (Debye): 1.4266
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1484.5218
Zero-point vibrational energy (Hartree): 0.157983
Internal energy at 0 K (Hartree): -385.837164
Internal energy at 298.15 K (Hartree): -385.82766
Enthalpy at 298.15 K (Hartree): -385.826716
Free energy at 298.15 K (Hartree): -385.872588
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1879.815533611
Atomization energy at 298.15 K (kcal/mol): -1890.7392102831
Atomization enthalpy at 298.15 K (kcal/mol): -1901.408118301
Atomization free energy at 298.15 K (kcal/mol): -1752.7895142501