Molecule SMILES: CC12C3N1CC2OC3=N
Rotational constants A, B, C (GHz): 3.02058, 1.59417, 1.44917
Dipole moment mu (Debye): 3.271
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 971.8805
Zero-point vibrational energy (Hartree): 0.13755
Internal energy at 0 K (Hartree): -417.98068
Internal energy at 298.15 K (Hartree): -417.973473
Enthalpy at 298.15 K (Hartree): -417.972529
Free energy at 298.15 K (Hartree): -418.012115
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1672.664772567
Atomization energy at 298.15 K (kcal/mol): -1683.2514769061
Atomization enthalpy at 298.15 K (kcal/mol): -1692.734392914
Atomization free energy at 298.15 K (kcal/mol): -1555.890367739