Molecule SMILES: CC12CC3(C)CC1C23O
Rotational constants A, B, C (GHz): 2.45624, 1.55383, 1.379
Dipole moment mu (Debye): 1.1414
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1090.091
Zero-point vibrational energy (Hartree): 0.181318
Internal energy at 0 K (Hartree): -387.048492
Internal energy at 298.15 K (Hartree): -387.039512
Enthalpy at 298.15 K (Hartree): -387.038567
Free energy at 298.15 K (Hartree): -387.081265
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2012.0831356491
Atomization energy at 298.15 K (kcal/mol): -2025.1127325251
Atomization enthalpy at 298.15 K (kcal/mol): -2036.967005044
Atomization free energy at 298.15 K (kcal/mol): -1870.022628157