Molecule SMILES: CC12CC(C1)(OC2)C#C
Rotational constants A, B, C (GHz): 3.94928, 1.21392, 1.09686
Dipole moment mu (Debye): 2.0571
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1160.6577
Zero-point vibrational energy (Hartree): 0.158451
Internal energy at 0 K (Hartree): -385.840497
Internal energy at 298.15 K (Hartree): -385.832291
Enthalpy at 298.15 K (Hartree): -385.831347
Free energy at 298.15 K (Hartree): -385.872661
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1881.9070211081
Atomization energy at 298.15 K (kcal/mol): -1893.6452044621
Atomization enthalpy at 298.15 K (kcal/mol): -1904.31411248
Atomization free energy at 298.15 K (kcal/mol): -1752.8353224071