Molecule SMILES: CC12CCOC1C2C#C
Rotational constants A, B, C (GHz): 2.24774, 1.62749, 1.2937
Dipole moment mu (Debye): 1.7273
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1081.0218
Zero-point vibrational energy (Hartree): 0.158548
Internal energy at 0 K (Hartree): -385.849201
Internal energy at 298.15 K (Hartree): -385.840512
Enthalpy at 298.15 K (Hartree): -385.839568
Free energy at 298.15 K (Hartree): -385.882207
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1887.368859444
Atomization energy at 298.15 K (kcal/mol): -1898.803955951
Atomization enthalpy at 298.15 K (kcal/mol): -1909.472863969
Atomization free energy at 298.15 K (kcal/mol): -1758.825523321