Molecule SMILES: CC1OC2C3NC2C13O
Rotational constants A, B, C (GHz): 2.75654, 1.87631, 1.37251
Dipole moment mu (Debye): 2.4127
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 960.1479
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -439.015315
Internal energy at 298.15 K (Hartree): -439.007791
Enthalpy at 298.15 K (Hartree): -439.006847
Free energy at 298.15 K (Hartree): -439.046844
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1706.326865363
Atomization energy at 298.15 K (kcal/mol): -1717.603202093
Atomization enthalpy at 298.15 K (kcal/mol): -1727.679114106
Atomization free energy at 298.15 K (kcal/mol): -1582.978048742