Molecule SMILES: C1N2C3COCC=C1C23
Rotational constants A, B, C (GHz): 3.09632, 1.82448, 1.4394
Dipole moment mu (Debye): 1.0358
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 927.7506
Zero-point vibrational energy (Hartree): 0.150161
Internal energy at 0 K (Hartree): -401.856324
Internal energy at 298.15 K (Hartree): -401.849525
Enthalpy at 298.15 K (Hartree): -401.848581
Free energy at 298.15 K (Hartree): -401.887132
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1743.234434707
Atomization energy at 298.15 K (kcal/mol): -1754.9663429711
Atomization enthalpy at 298.15 K (kcal/mol): -1765.042254984
Atomization free energy at 298.15 K (kcal/mol): -1619.689207769