Molecule SMILES: CC12CCC1C=CC2=O
Rotational constants A, B, C (GHz): 2.29421, 1.87195, 1.37449
Dipole moment mu (Debye): 3.4384
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1014.0604
Zero-point vibrational energy (Hartree): 0.160186
Internal energy at 0 K (Hartree): -385.923134
Internal energy at 298.15 K (Hartree): -385.915119
Enthalpy at 298.15 K (Hartree): -385.914175
Free energy at 298.15 K (Hartree): -385.955687
Heat capacity at 298.15 K (cal/mol K): 31.113
Atomization energy at 0 K (kcal/mol): -1933.7624823411
Atomization energy at 298.15 K (kcal/mol): -1945.6205199141
Atomization enthalpy at 298.15 K (kcal/mol): -1956.289427932
Atomization free energy at 298.15 K (kcal/mol): -1804.9348846411