Molecule SMILES: CCOC1=NCC2CC12
Rotational constants A, B, C (GHz): 4.38555, 0.96205, 0.84465
Dipole moment mu (Debye): 0.9625
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1428.3558
Zero-point vibrational energy (Hartree): 0.172084
Internal energy at 0 K (Hartree): -403.15931
Internal energy at 298.15 K (Hartree): -403.150805
Enthalpy at 298.15 K (Hartree): -403.149861
Free energy at 298.15 K (Hartree): -403.192882
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1933.018256667
Atomization energy at 298.15 K (kcal/mol): -1945.456740065
Atomization enthalpy at 298.15 K (kcal/mol): -1956.718644088
Atomization free energy at 298.15 K (kcal/mol): -1797.836502833