Molecule SMILES: CC12CC(=O)C1(O2)C#C
Rotational constants A, B, C (GHz): 2.02624, 1.84359, 1.13115
Dipole moment mu (Debye): 3.2663
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1077.2836
Zero-point vibrational energy (Hartree): 0.108853
Internal energy at 0 K (Hartree): -420.574509
Internal energy at 298.15 K (Hartree): -420.565946
Enthalpy at 298.15 K (Hartree): -420.565001
Free energy at 298.15 K (Hartree): -420.607635
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -1579.006544281
Atomization energy at 298.15 K (kcal/mol): -1586.965868437
Atomization enthalpy at 298.15 K (kcal/mol): -1595.2621649261
Atomization free energy at 298.15 K (kcal/mol): -1477.02440911