Molecule SMILES: CC1(OC1C1CC1)C#C
Rotational constants A, B, C (GHz): 3.32772, 0.94753, 0.8999
Dipole moment mu (Debye): 1.9387
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1394.2811
Zero-point vibrational energy (Hartree): 0.156238
Internal energy at 0 K (Hartree): -385.824754
Internal energy at 298.15 K (Hartree): -385.81527
Enthalpy at 298.15 K (Hartree): -385.814325
Free energy at 298.15 K (Hartree): -385.859318
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1872.028146921
Atomization energy at 298.15 K (kcal/mol): -1882.964373773
Atomization enthalpy at 298.15 K (kcal/mol): -1893.632654282
Atomization free energy at 298.15 K (kcal/mol): -1744.46246982