Molecule SMILES: O=CCNC1C2COC12
Rotational constants A, B, C (GHz): 4.29759, 0.79781, 0.76912
Dipole moment mu (Debye): 3.274
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1488.032
Zero-point vibrational energy (Hartree): 0.1466
Internal energy at 0 K (Hartree): -439.022306
Internal energy at 298.15 K (Hartree): -439.013687
Enthalpy at 298.15 K (Hartree): -439.012743
Free energy at 298.15 K (Hartree): -439.057048
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1710.7137807821
Atomization energy at 298.15 K (kcal/mol): -1721.302995157
Atomization enthalpy at 298.15 K (kcal/mol): -1731.37890717
Atomization free energy at 298.15 K (kcal/mol): -1589.3811505781