Molecule SMILES: CCC1C(C)C2CC12O
Rotational constants A, B, C (GHz): 1.8912, 1.61556, 1.04699
Dipole moment mu (Debye): 1.1356
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1266.503
Zero-point vibrational energy (Hartree): 0.204386
Internal energy at 0 K (Hartree): -388.266119
Internal energy at 298.15 K (Hartree): -388.256174
Enthalpy at 298.15 K (Hartree): -388.25523
Free energy at 298.15 K (Hartree): -388.300572
Heat capacity at 298.15 K (cal/mol K): 37.972
Atomization energy at 0 K (kcal/mol): -2148.3034168781
Atomization energy at 298.15 K (kcal/mol): -2162.5045730571
Atomization enthalpy at 298.15 K (kcal/mol): -2175.545465095
Atomization free energy at 298.15 K (kcal/mol): -1993.9261627341