Molecule SMILES: OC1CC2OC3CNC123
Rotational constants A, B, C (GHz): 2.65543, 1.72519, 1.3394
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 994.6635
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -439.010808
Internal energy at 298.15 K (Hartree): -439.003234
Enthalpy at 298.15 K (Hartree): -439.00229
Free energy at 298.15 K (Hartree): -439.042724
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1703.4986823001
Atomization energy at 298.15 K (kcal/mol): -1714.74364358
Atomization enthalpy at 298.15 K (kcal/mol): -1724.819555593
Atomization free energy at 298.15 K (kcal/mol): -1580.3927116621