Molecule SMILES: CC1CC2C(C#C)C12O
Rotational constants A, B, C (GHz): 2.11907, 1.51226, 1.28713
Dipole moment mu (Debye): 0.7038
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1110.1578
Zero-point vibrational energy (Hartree): 0.157207
Internal energy at 0 K (Hartree): -385.826525
Internal energy at 298.15 K (Hartree): -385.817414
Enthalpy at 298.15 K (Hartree): -385.816469
Free energy at 298.15 K (Hartree): -385.859661
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1873.1394653601
Atomization energy at 298.15 K (kcal/mol): -1884.3097530691
Atomization enthalpy at 298.15 K (kcal/mol): -1894.978033578
Atomization free energy at 298.15 K (kcal/mol): -1744.6777054071