Molecule SMILES: CN1C2C3OC3C12C=O
Rotational constants A, B, C (GHz): 2.76105, 1.55481, 1.24434
Dipole moment mu (Debye): 2.4569
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1022.2188
Zero-point vibrational energy (Hartree): 0.121664
Internal energy at 0 K (Hartree): -437.784815
Internal energy at 298.15 K (Hartree): -437.776732
Enthalpy at 298.15 K (Hartree): -437.775788
Free energy at 298.15 K (Hartree): -437.817597
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1562.028660777
Atomization energy at 298.15 K (kcal/mol): -1571.177114488
Atomization enthalpy at 298.15 K (kcal/mol): -1580.067034491
Atomization free energy at 298.15 K (kcal/mol): -1452.837074705