Molecule SMILES: CC12CC1CC2C=O
Rotational constants A, B, C (GHz): 3.23312, 1.64719, 1.34904
Dipole moment mu (Debye): 3.01
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 973.2992
Zero-point vibrational energy (Hartree): 0.152855
Internal energy at 0 K (Hartree): -347.788145
Internal energy at 298.15 K (Hartree): -347.78017
Enthalpy at 298.15 K (Hartree): -347.779226
Free energy at 298.15 K (Hartree): -347.820795
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1752.903720888
Atomization energy at 298.15 K (kcal/mol): -1763.8976785681
Atomization enthalpy at 298.15 K (kcal/mol): -1773.97421809
Atomization free energy at 298.15 K (kcal/mol): -1633.264109966