Molecule SMILES: CC12CC1(C#C)C(=O)O2
Rotational constants A, B, C (GHz): 2.10558, 1.75895, 1.18124
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1059.9101
Zero-point vibrational energy (Hartree): 0.110084
Internal energy at 0 K (Hartree): -420.598605
Internal energy at 298.15 K (Hartree): -420.590259
Enthalpy at 298.15 K (Hartree): -420.589315
Free energy at 298.15 K (Hartree): -420.631434
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1594.1270011451
Atomization energy at 298.15 K (kcal/mol): -1602.2224947541
Atomization enthalpy at 298.15 K (kcal/mol): -1610.519418752
Atomization free energy at 298.15 K (kcal/mol): -1491.9584958011