Molecule SMILES: CC1CCC2COC1C2
Rotational constants A, B, C (GHz): 2.53168, 1.64016, 1.43004
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1063.2288
Zero-point vibrational energy (Hartree): 0.209783
Internal energy at 0 K (Hartree): -388.319847
Internal energy at 298.15 K (Hartree): -388.312018
Enthalpy at 298.15 K (Hartree): -388.311074
Free energy at 298.15 K (Hartree): -388.351636
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -2182.01822043
Atomization energy at 298.15 K (kcal/mol): -2197.5471856531
Atomization enthalpy at 298.15 K (kcal/mol): -2210.588077691
Atomization free energy at 298.15 K (kcal/mol): -2025.9692823101