Molecule SMILES: CC1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.70132, 1.50694, 1.28982
Dipole moment mu (Debye): 4.3453
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 957.4259
Zero-point vibrational energy (Hartree): 0.128857
Internal energy at 0 K (Hartree): -383.710627
Internal energy at 298.15 K (Hartree): -383.703085
Enthalpy at 298.15 K (Hartree): -383.702141
Free energy at 298.15 K (Hartree): -383.742419
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1567.927245377
Atomization energy at 298.15 K (kcal/mol): -1577.415181457
Atomization enthalpy at 298.15 K (kcal/mol): -1586.305728969
Atomization free energy at 298.15 K (kcal/mol): -1460.864169833