Molecule SMILES: O=C1NC2CC3COC123
Rotational constants A, B, C (GHz): 2.88263, 1.75001, 1.31471
Dipole moment mu (Debye): 4.7324
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 960.2526
Zero-point vibrational energy (Hartree): 0.12581
Internal energy at 0 K (Hartree): -437.855686
Internal energy at 298.15 K (Hartree): -437.848749
Enthalpy at 298.15 K (Hartree): -437.847805
Free energy at 298.15 K (Hartree): -437.886994
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1606.500851116
Atomization energy at 298.15 K (kcal/mol): -1616.368430141
Atomization enthalpy at 298.15 K (kcal/mol): -1625.258350144
Atomization free energy at 298.15 K (kcal/mol): -1496.384316778