Molecule SMILES: O=C1C2C3NCC1OC23
Rotational constants A, B, C (GHz): 2.57594, 1.94497, 1.77424
Dipole moment mu (Debye): 3.3551
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 854.3596
Zero-point vibrational energy (Hartree): 0.127392
Internal energy at 0 K (Hartree): -437.87784
Internal energy at 298.15 K (Hartree): -437.871361
Enthalpy at 298.15 K (Hartree): -437.870417
Free energy at 298.15 K (Hartree): -437.908662
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1620.402685502
Atomization energy at 298.15 K (kcal/mol): -1630.557663649
Atomization enthalpy at 298.15 K (kcal/mol): -1639.447583652
Atomization free energy at 298.15 K (kcal/mol): -1509.98118179