Molecule SMILES: CC12CC(C=C1)C2CO
Rotational constants A, B, C (GHz): 2.48178, 1.4052, 1.19802
Dipole moment mu (Debye): 1.5525
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1154.0588
Zero-point vibrational energy (Hartree): 0.182734
Internal energy at 0 K (Hartree): -387.053998
Internal energy at 298.15 K (Hartree): -387.045345
Enthalpy at 298.15 K (Hartree): -387.044401
Free energy at 298.15 K (Hartree): -387.087041
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -2015.538200203
Atomization energy at 298.15 K (kcal/mol): -2028.7729925221
Atomization enthalpy at 298.15 K (kcal/mol): -2040.62789255
Atomization free energy at 298.15 K (kcal/mol): -1873.6471201411