Molecule SMILES: CN1C2C3OC(C23)C1=O
Rotational constants A, B, C (GHz): 2.88672, 1.89187, 1.41913
Dipole moment mu (Debye): 4.3259
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 920.6118
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -437.863589
Internal energy at 298.15 K (Hartree): -437.856516
Enthalpy at 298.15 K (Hartree): -437.855572
Free energy at 298.15 K (Hartree): -437.895126
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1611.460054743
Atomization energy at 298.15 K (kcal/mol): -1621.242292544
Atomization enthalpy at 298.15 K (kcal/mol): -1630.132212547
Atomization free energy at 298.15 K (kcal/mol): -1501.487219966