Molecule SMILES: O=C1NC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.4833, 1.6732, 1.17347
Dipole moment mu (Debye): 4.1931
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1048.1495
Zero-point vibrational energy (Hartree): 0.123043
Internal energy at 0 K (Hartree): -437.855827
Internal energy at 298.15 K (Hartree): -437.847731
Enthalpy at 298.15 K (Hartree): -437.846787
Free energy at 298.15 K (Hartree): -437.888627
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1606.589329885
Atomization energy at 298.15 K (kcal/mol): -1615.7296259791
Atomization enthalpy at 298.15 K (kcal/mol): -1624.619545982
Atomization free energy at 298.15 K (kcal/mol): -1497.409038975