Molecule SMILES: OC1CC1CC#CC=O
Rotational constants A, B, C (GHz): 6.00978, 0.55178, 0.52962
Dipole moment mu (Debye): 5.0817
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1994.2355
Zero-point vibrational energy (Hartree): 0.133227
Internal energy at 0 K (Hartree): -421.78181
Internal energy at 298.15 K (Hartree): -421.772007
Enthalpy at 298.15 K (Hartree): -421.771063
Free energy at 298.15 K (Hartree): -421.819038
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1708.7471675761
Atomization energy at 298.15 K (kcal/mol): -1717.7054860601
Atomization enthalpy at 298.15 K (kcal/mol): -1727.188402068
Atomization free energy at 298.15 K (kcal/mol): -1595.9681125511