Molecule SMILES: O=CC1OC11CC2NC12
Rotational constants A, B, C (GHz): 3.73923, 1.20079, 1.12772
Dipole moment mu (Debye): 3.5622
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1101.3663
Zero-point vibrational energy (Hartree): 0.12301
Internal energy at 0 K (Hartree): -437.813461
Internal energy at 298.15 K (Hartree): -437.805731
Enthalpy at 298.15 K (Hartree): -437.804787
Free energy at 298.15 K (Hartree): -437.846069
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1580.0042835911
Atomization energy at 298.15 K (kcal/mol): -1589.374247979
Atomization enthalpy at 298.15 K (kcal/mol): -1598.264167982
Atomization free energy at 298.15 K (kcal/mol): -1470.703510953