Molecule SMILES: COC1(C)CC1C#C
Rotational constants A, B, C (GHz): 3.12296, 1.57198, 1.27754
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1029.7831
Zero-point vibrational energy (Hartree): 0.150458
Internal energy at 0 K (Hartree): -347.74779
Internal energy at 298.15 K (Hartree): -347.738671
Enthalpy at 298.15 K (Hartree): -347.737726
Free energy at 298.15 K (Hartree): -347.781135
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1727.580595193
Atomization energy at 298.15 K (kcal/mol): -1737.856682577
Atomization enthalpy at 298.15 K (kcal/mol): -1747.93259459
Atomization free energy at 298.15 K (kcal/mol): -1608.377103026