Molecule SMILES: O=C1CC2C3CN2C13
Rotational constants A, B, C (GHz): 5.05286, 1.98099, 1.71729
Dipole moment mu (Debye): 3.2788
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 761.6247
Zero-point vibrational energy (Hartree): 0.121028
Internal energy at 0 K (Hartree): -362.611793
Internal energy at 298.15 K (Hartree): -362.606109
Enthalpy at 298.15 K (Hartree): -362.605164
Free energy at 298.15 K (Hartree): -362.641469
Heat capacity at 298.15 K (cal/mol K): 23.037
Atomization energy at 0 K (kcal/mol): -1493.97970229
Atomization energy at 298.15 K (kcal/mol): -1503.7449973481
Atomization enthalpy at 298.15 K (kcal/mol): -1512.041921346
Atomization free energy at 298.15 K (kcal/mol): -1392.222215341