Molecule SMILES: O=C1COC2CNC12
Rotational constants A, B, C (GHz): 3.6203, 2.17301, 1.58815
Dipole moment mu (Debye): 2.7612
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 795.7094
Zero-point vibrational energy (Hartree): 0.120184
Internal energy at 0 K (Hartree): -399.782295
Internal energy at 298.15 K (Hartree): -399.775634
Enthalpy at 298.15 K (Hartree): -399.77469
Free energy at 298.15 K (Hartree): -399.813503
Heat capacity at 298.15 K (cal/mol K): 24.834
Atomization energy at 0 K (kcal/mol): -1464.295389045
Atomization energy at 298.15 K (kcal/mol): -1473.4469803011
Atomization enthalpy at 298.15 K (kcal/mol): -1481.744531808
Atomization free energy at 298.15 K (kcal/mol): -1363.243222212