Molecule SMILES: CC1CCC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.21286, 1.87873, 1.26515
Dipole moment mu (Debye): 1.5323
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1106.1001
Zero-point vibrational energy (Hartree): 0.207181
Internal energy at 0 K (Hartree): -388.301514
Internal energy at 298.15 K (Hartree): -388.293033
Enthalpy at 298.15 K (Hartree): -388.292089
Free energy at 298.15 K (Hartree): -388.333766
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -2170.5140979331
Atomization energy at 298.15 K (kcal/mol): -2185.6339272881
Atomization enthalpy at 298.15 K (kcal/mol): -2198.674819326
Atomization free energy at 298.15 K (kcal/mol): -2014.7556964801