Molecule SMILES: CC1OC2C3NC1C23O
Rotational constants A, B, C (GHz): 3.06982, 1.48425, 1.42149
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1000.8904
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -439.02372
Internal energy at 298.15 K (Hartree): -439.016042
Enthalpy at 298.15 K (Hartree): -439.015098
Free energy at 298.15 K (Hartree): -439.055405
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1711.6010785081
Atomization energy at 298.15 K (kcal/mol): -1722.7807788521
Atomization enthalpy at 298.15 K (kcal/mol): -1732.856690865
Atomization free energy at 298.15 K (kcal/mol): -1588.350153291