Molecule SMILES: CCC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.94796, 1.41278, 1.15113
Dipole moment mu (Debye): 1.7678
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1152.518
Zero-point vibrational energy (Hartree): 0.183804
Internal energy at 0 K (Hartree): -387.071079
Internal energy at 298.15 K (Hartree): -387.063007
Enthalpy at 298.15 K (Hartree): -387.062063
Free energy at 298.15 K (Hartree): -387.103721
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -2026.2566814321
Atomization energy at 298.15 K (kcal/mol): -2039.8560564801
Atomization enthalpy at 298.15 K (kcal/mol): -2051.710956508
Atomization free energy at 298.15 K (kcal/mol): -1884.1139702611