Molecule SMILES: C1NC11CC2COC1O2
Rotational constants A, B, C (GHz): 3.2902, 1.5681, 1.46044
Dipole moment mu (Debye): 1.0971
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 958.6492
Zero-point vibrational energy (Hartree): 0.150546
Internal energy at 0 K (Hartree): -439.05966
Internal energy at 298.15 K (Hartree): -439.052841
Enthalpy at 298.15 K (Hartree): -439.051897
Free energy at 298.15 K (Hartree): -439.090833
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1734.1537519681
Atomization energy at 298.15 K (kcal/mol): -1745.8724825431
Atomization enthalpy at 298.15 K (kcal/mol): -1755.948394556
Atomization free energy at 298.15 K (kcal/mol): -1610.581542143