Molecule SMILES: O=C1CC23CC(O2)C3N1
Rotational constants A, B, C (GHz): 4.2268, 1.43652, 1.30878
Dipole moment mu (Debye): 4.305
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 965.7846
Zero-point vibrational energy (Hartree): 0.125745
Internal energy at 0 K (Hartree): -437.841242
Internal energy at 298.15 K (Hartree): -437.834625
Enthalpy at 298.15 K (Hartree): -437.833681
Free energy at 298.15 K (Hartree): -437.872128
Heat capacity at 298.15 K (cal/mol K): 27.181
Atomization energy at 0 K (kcal/mol): -1597.4371111201
Atomization energy at 298.15 K (kcal/mol): -1607.5054930251
Atomization enthalpy at 298.15 K (kcal/mol): -1616.395413028
Atomization free energy at 298.15 K (kcal/mol): -1487.0557679841