Molecule SMILES: CN1C2C3OC3(CO)C12
Rotational constants A, B, C (GHz): 2.99845, 1.41241, 1.17166
Dipole moment mu (Debye): 1.0092
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1085.319
Zero-point vibrational energy (Hartree): 0.146774
Internal energy at 0 K (Hartree): -438.99308
Internal energy at 298.15 K (Hartree): -438.984888
Enthalpy at 298.15 K (Hartree): -438.983944
Free energy at 298.15 K (Hartree): -439.025707
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1692.3742027481
Atomization energy at 298.15 K (kcal/mol): -1703.231363466
Atomization enthalpy at 298.15 K (kcal/mol): -1713.307275479
Atomization free energy at 298.15 K (kcal/mol): -1569.714391009