Molecule SMILES: C1OC11CCCN2CC12
Rotational constants A, B, C (GHz): 2.75169, 1.61004, 1.22158
Dipole moment mu (Debye): 2.4078
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1071.2327
Zero-point vibrational energy (Hartree): 0.172869
Internal energy at 0 K (Hartree): -403.108951
Internal energy at 298.15 K (Hartree): -403.101343
Enthalpy at 298.15 K (Hartree): -403.100399
Free energy at 298.15 K (Hartree): -403.140904
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1901.4175309361
Atomization energy at 298.15 K (kcal/mol): -1914.418889907
Atomization enthalpy at 298.15 K (kcal/mol): -1925.68079393
Atomization free energy at 298.15 K (kcal/mol): -1765.2198400311