Molecule SMILES: O=C1CC2OC3CNC123
Rotational constants A, B, C (GHz): 2.87625, 1.75821, 1.27143
Dipole moment mu (Debye): 2.6932
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 970.2299
Zero-point vibrational energy (Hartree): 0.12487
Internal energy at 0 K (Hartree): -437.831797
Internal energy at 298.15 K (Hartree): -437.824764
Enthalpy at 298.15 K (Hartree): -437.82382
Free energy at 298.15 K (Hartree): -437.863318
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1591.5102886151
Atomization energy at 298.15 K (kcal/mol): -1601.3176267761
Atomization enthalpy at 298.15 K (kcal/mol): -1610.207546779
Atomization free energy at 298.15 K (kcal/mol): -1481.527413694