Molecule SMILES: CC1C(CO)C1CC#C
Rotational constants A, B, C (GHz): 2.36546, 1.04718, 0.83553
Dipole moment mu (Debye): 1.8144
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1446.0005
Zero-point vibrational energy (Hartree): 0.180047
Internal energy at 0 K (Hartree): -387.035576
Internal energy at 298.15 K (Hartree): -387.025057
Enthalpy at 298.15 K (Hartree): -387.024113
Free energy at 298.15 K (Hartree): -387.071817
Heat capacity at 298.15 K (cal/mol K): 38.194
Atomization energy at 0 K (kcal/mol): -2003.978229405
Atomization energy at 298.15 K (kcal/mol): -2016.0420899301
Atomization enthalpy at 298.15 K (kcal/mol): -2027.896989958
Atomization free energy at 298.15 K (kcal/mol): -1864.0939231251