Molecule SMILES: CC12OC3CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.52136, 2.13589, 1.47857
Dipole moment mu (Debye): 2.63
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 920.3501
Zero-point vibrational energy (Hartree): 0.136541
Internal energy at 0 K (Hartree): -417.943057
Internal energy at 298.15 K (Hartree): -417.93579
Enthalpy at 298.15 K (Hartree): -417.934846
Free energy at 298.15 K (Hartree): -417.974465
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1649.0560014601
Atomization energy at 298.15 K (kcal/mol): -1659.605055259
Atomization enthalpy at 298.15 K (kcal/mol): -1669.087971267
Atomization free energy at 298.15 K (kcal/mol): -1532.2646538891