Molecule SMILES: C1NC11COC2CC12
Rotational constants A, B, C (GHz): 3.99201, 1.94518, 1.6183
Dipole moment mu (Debye): 2.4249
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 830.985
Zero-point vibrational energy (Hartree): 0.144023
Internal energy at 0 K (Hartree): -363.814967
Internal energy at 298.15 K (Hartree): -363.808377
Enthalpy at 298.15 K (Hartree): -363.807433
Free energy at 298.15 K (Hartree): -363.845542
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1621.130595942
Atomization energy at 298.15 K (kcal/mol): -1632.104473334
Atomization enthalpy at 298.15 K (kcal/mol): -1641.588016851
Atomization free energy at 298.15 K (kcal/mol): -1506.566277812