Molecule SMILES: CC1(O)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.16056, 1.87702, 1.60267
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 837.9686
Zero-point vibrational energy (Hartree): 0.141136
Internal energy at 0 K (Hartree): -363.759509
Internal energy at 298.15 K (Hartree): -363.752219
Enthalpy at 298.15 K (Hartree): -363.751275
Free energy at 298.15 K (Hartree): -363.790335
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1586.33020182
Atomization energy at 298.15 K (kcal/mol): -1596.864822912
Atomization enthalpy at 298.15 K (kcal/mol): -1606.348366429
Atomization free energy at 298.15 K (kcal/mol): -1471.923388449