Molecule SMILES: C1NC1C12CC1OCO2
Rotational constants A, B, C (GHz): 4.02984, 1.22379, 1.09731
Dipole moment mu (Debye): 1.488
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1129.0313
Zero-point vibrational energy (Hartree): 0.148715
Internal energy at 0 K (Hartree): -439.026106
Internal energy at 298.15 K (Hartree): -439.018447
Enthalpy at 298.15 K (Hartree): -439.017503
Free energy at 298.15 K (Hartree): -439.058515
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1713.0983149821
Atomization energy at 298.15 K (kcal/mol): -1724.289937997
Atomization enthalpy at 298.15 K (kcal/mol): -1734.36585001
Atomization free energy at 298.15 K (kcal/mol): -1590.301706281