Molecule SMILES: CC12NC1C1OCC=C21
Rotational constants A, B, C (GHz): 3.70116, 1.41043, 1.20885
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1067.5278
Zero-point vibrational energy (Hartree): 0.148126
Internal energy at 0 K (Hartree): -401.869771
Internal energy at 298.15 K (Hartree): -401.862179
Enthalpy at 298.15 K (Hartree): -401.861235
Free energy at 298.15 K (Hartree): -401.901598
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1751.67254823
Atomization energy at 298.15 K (kcal/mol): -1762.9068418571
Atomization enthalpy at 298.15 K (kcal/mol): -1772.98275387
Atomization free energy at 298.15 K (kcal/mol): -1628.766752963