Molecule SMILES: CC#CC1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.03971, 1.11245, 0.78353
Dipole moment mu (Debye): 4.3311
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1471.8041
Zero-point vibrational energy (Hartree): 0.132499
Internal energy at 0 K (Hartree): -421.807841
Internal energy at 298.15 K (Hartree): -421.797944
Enthalpy at 298.15 K (Hartree): -421.797
Free energy at 298.15 K (Hartree): -421.844688
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1725.0818543551
Atomization energy at 298.15 K (kcal/mol): -1733.9811869931
Atomization enthalpy at 298.15 K (kcal/mol): -1743.4641030011
Atomization free energy at 298.15 K (kcal/mol): -1612.0637184011