Molecule SMILES: OC1CC2C3NC3C12O
Rotational constants A, B, C (GHz): 2.12135, 1.94147, 1.606
Dipole moment mu (Debye): 2.6059
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 941.532
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -439.007713
Internal energy at 298.15 K (Hartree): -439.000122
Enthalpy at 298.15 K (Hartree): -438.999178
Free energy at 298.15 K (Hartree): -439.039185
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1701.5565419451
Atomization energy at 298.15 K (kcal/mol): -1712.790835572
Atomization enthalpy at 298.15 K (kcal/mol): -1722.866747585
Atomization free energy at 298.15 K (kcal/mol): -1578.1719573111