Molecule SMILES: CCC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.27647, 1.68166, 1.1444
Dipole moment mu (Debye): 2.1146
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1121.726
Zero-point vibrational energy (Hartree): 0.157115
Internal energy at 0 K (Hartree): -385.781242
Internal energy at 298.15 K (Hartree): -385.772519
Enthalpy at 298.15 K (Hartree): -385.771575
Free energy at 298.15 K (Hartree): -385.814479
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1844.7239753131
Atomization energy at 298.15 K (kcal/mol): -1856.1377365141
Atomization enthalpy at 298.15 K (kcal/mol): -1866.806644532
Atomization free energy at 298.15 K (kcal/mol): -1716.3255937691