Molecule SMILES: CCC1COCC1(C)C
Rotational constants A, B, C (GHz): 2.12294, 1.33108, 1.03561
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1334.0651
Zero-point vibrational energy (Hartree): 0.228524
Internal energy at 0 K (Hartree): -389.508786
Internal energy at 298.15 K (Hartree): -389.498482
Enthalpy at 298.15 K (Hartree): -389.497538
Free energy at 298.15 K (Hartree): -389.543633
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2300.236523467
Atomization energy at 298.15 K (kcal/mol): -2315.9895094031
Atomization enthalpy at 298.15 K (kcal/mol): -2330.216393451
Atomization free energy at 298.15 K (kcal/mol): -2132.735546097