Molecule SMILES: CC1(O)C2CCC12C#C
Rotational constants A, B, C (GHz): 2.21275, 1.65891, 1.18474
Dipole moment mu (Debye): 2.137
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1114.5397
Zero-point vibrational energy (Hartree): 0.156892
Internal energy at 0 K (Hartree): -385.826514
Internal energy at 298.15 K (Hartree): -385.817394
Enthalpy at 298.15 K (Hartree): -385.81645
Free energy at 298.15 K (Hartree): -385.859519
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -1873.132562761
Atomization energy at 298.15 K (kcal/mol): -1884.297202889
Atomization enthalpy at 298.15 K (kcal/mol): -1894.966110907
Atomization free energy at 298.15 K (kcal/mol): -1744.588599129