Molecule SMILES: CCC1C2CC(C)C12O
Rotational constants A, B, C (GHz): 2.14946, 1.24365, 1.08749
Dipole moment mu (Debye): 1.2287
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1312.9709
Zero-point vibrational energy (Hartree): 0.204509
Internal energy at 0 K (Hartree): -388.264457
Internal energy at 298.15 K (Hartree): -388.254468
Enthalpy at 298.15 K (Hartree): -388.253524
Free energy at 298.15 K (Hartree): -388.298933
Heat capacity at 298.15 K (cal/mol K): 37.995
Atomization energy at 0 K (kcal/mol): -2147.2604969201
Atomization energy at 298.15 K (kcal/mol): -2161.4340427031
Atomization enthalpy at 298.15 K (kcal/mol): -2174.474934741
Atomization free energy at 298.15 K (kcal/mol): -1992.897675483