Molecule SMILES: CC12CC(OC1)C2C#C
Rotational constants A, B, C (GHz): 2.40384, 1.64602, 1.33829
Dipole moment mu (Debye): 1.8444
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1048.0608
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -385.84036
Internal energy at 298.15 K (Hartree): -385.832196
Enthalpy at 298.15 K (Hartree): -385.831252
Free energy at 298.15 K (Hartree): -385.872604
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1881.821052375
Atomization energy at 298.15 K (kcal/mol): -1893.5855911071
Atomization enthalpy at 298.15 K (kcal/mol): -1904.254499125
Atomization free energy at 298.15 K (kcal/mol): -1752.7995543941