Molecule SMILES: CC12C3NC(C1O)C23O
Rotational constants A, B, C (GHz): 2.37247, 1.74543, 1.35305
Dipole moment mu (Debye): 3.3475
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1007.878
Zero-point vibrational energy (Hartree): 0.147716
Internal energy at 0 K (Hartree): -439.009624
Internal energy at 298.15 K (Hartree): -439.001478
Enthalpy at 298.15 K (Hartree): -439.000534
Free energy at 298.15 K (Hartree): -439.04178
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1702.755711644
Atomization energy at 298.15 K (kcal/mol): -1713.6417377761
Atomization enthalpy at 298.15 K (kcal/mol): -1723.717649789
Atomization free energy at 298.15 K (kcal/mol): -1579.8003431661