Molecule SMILES: CC12CC1C1OC21C#C
Rotational constants A, B, C (GHz): 2.73602, 1.64672, 1.19224
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1050.5023
Zero-point vibrational energy (Hartree): 0.133293
Internal energy at 0 K (Hartree): -384.581444
Internal energy at 298.15 K (Hartree): -384.573247
Enthalpy at 298.15 K (Hartree): -384.572302
Free energy at 298.15 K (Hartree): -384.613742
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1719.691552045
Atomization energy at 298.15 K (kcal/mol): -1729.6582774921
Atomization enthalpy at 298.15 K (kcal/mol): -1739.140565991
Atomization free energy at 298.15 K (kcal/mol): -1604.0749013221