Molecule SMILES: CC1C2OCOC(=N)C12
Rotational constants A, B, C (GHz): 2.23571, 1.86479, 1.34955
Dipole moment mu (Debye): 2.041
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1009.5481
Zero-point vibrational energy (Hartree): 0.149116
Internal energy at 0 K (Hartree): -439.082777
Internal energy at 298.15 K (Hartree): -439.07486
Enthalpy at 298.15 K (Hartree): -439.073916
Free energy at 298.15 K (Hartree): -439.115367
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1748.6598775211
Atomization energy at 298.15 K (kcal/mol): -1759.689603214
Atomization enthalpy at 298.15 K (kcal/mol): -1769.765515227
Atomization free energy at 298.15 K (kcal/mol): -1625.976847949