Molecule SMILES: O=C1NC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.6523, 1.55044, 1.35721
Dipole moment mu (Debye): 4.2379
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 942.4469
Zero-point vibrational energy (Hartree): 0.126294
Internal energy at 0 K (Hartree): -437.830864
Internal energy at 298.15 K (Hartree): -437.824453
Enthalpy at 298.15 K (Hartree): -437.823509
Free energy at 298.15 K (Hartree): -437.861512
Heat capacity at 298.15 K (cal/mol K): 26.604
Atomization energy at 0 K (kcal/mol): -1590.9248227181
Atomization energy at 298.15 K (kcal/mol): -1601.1224714771
Atomization enthalpy at 298.15 K (kcal/mol): -1610.01239148
Atomization free energy at 298.15 K (kcal/mol): -1480.39413244