Molecule SMILES: CCC1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.55856, 1.00153, 0.82603
Dipole moment mu (Debye): 1.5922
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1485.5522
Zero-point vibrational energy (Hartree): 0.179903
Internal energy at 0 K (Hartree): -387.044166
Internal energy at 298.15 K (Hartree): -387.033699
Enthalpy at 298.15 K (Hartree): -387.032755
Free energy at 298.15 K (Hartree): -387.079785
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -2009.3685317151
Atomization energy at 298.15 K (kcal/mol): -2021.4650227081
Atomization enthalpy at 298.15 K (kcal/mol): -2033.319922736
Atomization free energy at 298.15 K (kcal/mol): -1869.0939148371