Molecule SMILES: CCC1CCOC2CC12
Rotational constants A, B, C (GHz): 2.89812, 1.21489, 0.95054
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1322.0887
Zero-point vibrational energy (Hartree): 0.207256
Internal energy at 0 K (Hartree): -388.286846
Internal energy at 298.15 K (Hartree): -388.27802
Enthalpy at 298.15 K (Hartree): -388.277076
Free energy at 298.15 K (Hartree): -388.320337
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -2161.3097959211
Atomization energy at 298.15 K (kcal/mol): -2176.2131346711
Atomization enthalpy at 298.15 K (kcal/mol): -2189.254026709
Atomization free energy at 298.15 K (kcal/mol): -2006.3288781191