Molecule SMILES: O=CC1=CNCC11CO1
Rotational constants A, B, C (GHz): 2.46472, 1.72863, 1.10218
Dipole moment mu (Debye): 6.0428
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1061.2873
Zero-point vibrational energy (Hartree): 0.124305
Internal energy at 0 K (Hartree): -437.885329
Internal energy at 298.15 K (Hartree): -437.87728
Enthalpy at 298.15 K (Hartree): -437.876335
Free energy at 298.15 K (Hartree): -437.91813
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1625.1021004031
Atomization energy at 298.15 K (kcal/mol): -1634.2718894201
Atomization enthalpy at 298.15 K (kcal/mol): -1643.161181914
Atomization free energy at 298.15 K (kcal/mol): -1515.9224370021