Molecule SMILES: OC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 5.23097, 2.44088, 2.28337
Dipole moment mu (Debye): 2.4004
Isotropic polarizability alpha (Bohr^3): 51.56
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 607.4024
Zero-point vibrational energy (Hartree): 0.090176
Internal energy at 0 K (Hartree): -360.469577
Internal energy at 298.15 K (Hartree): -360.46378
Enthalpy at 298.15 K (Hartree): -360.462836
Free energy at 298.15 K (Hartree): -360.499053
Heat capacity at 298.15 K (cal/mol K): 22.068
Atomization energy at 0 K (kcal/mol): -1172.2527004451
Atomization energy at 298.15 K (kcal/mol): -1179.280173736
Atomization enthalpy at 298.15 K (kcal/mol): -1185.799364737
Atomization free energy at 298.15 K (kcal/mol): -1092.611768201