Molecule SMILES: C1NC1C1CCOCO1
Rotational constants A, B, C (GHz): 3.95637, 1.0322, 0.87293
Dipole moment mu (Debye): 2.1405
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1337.763
Zero-point vibrational energy (Hartree): 0.173179
Internal energy at 0 K (Hartree): -440.256002
Internal energy at 298.15 K (Hartree): -440.247924
Enthalpy at 298.15 K (Hartree): -440.24698
Free energy at 298.15 K (Hartree): -440.289073
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1857.0175041321
Atomization energy at 298.15 K (kcal/mol): -1869.7233063641
Atomization enthalpy at 298.15 K (kcal/mol): -1880.985210387
Atomization free energy at 298.15 K (kcal/mol): -1721.265344617