Molecule SMILES: OC12CC(C1)C(C2)C#C
Rotational constants A, B, C (GHz): 3.60568, 1.19348, 1.11418
Dipole moment mu (Debye): 0.6966
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1147.4975
Zero-point vibrational energy (Hartree): 0.159617
Internal energy at 0 K (Hartree): -385.848227
Internal energy at 298.15 K (Hartree): -385.84018
Enthalpy at 298.15 K (Hartree): -385.839236
Free energy at 298.15 K (Hartree): -385.880371
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1886.7576656781
Atomization energy at 298.15 K (kcal/mol): -1898.5956229631
Atomization enthalpy at 298.15 K (kcal/mol): -1909.264530981
Atomization free energy at 298.15 K (kcal/mol): -1757.673416797