Molecule SMILES: O=C1CC2CN3C2C13
Rotational constants A, B, C (GHz): 4.09883, 2.21484, 1.86387
Dipole moment mu (Debye): 3.3397
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 732.7901
Zero-point vibrational energy (Hartree): 0.121079
Internal energy at 0 K (Hartree): -362.639962
Internal energy at 298.15 K (Hartree): -362.63418
Enthalpy at 298.15 K (Hartree): -362.633235
Free energy at 298.15 K (Hartree): -362.669734
Heat capacity at 298.15 K (cal/mol K): 23.358
Atomization energy at 0 K (kcal/mol): -1511.6560033111
Atomization energy at 298.15 K (kcal/mol): -1521.359802487
Atomization enthalpy at 298.15 K (kcal/mol): -1529.656726485
Atomization free energy at 298.15 K (kcal/mol): -1409.958757226