Molecule SMILES: O=C1NCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.8339, 1.88141, 1.40321
Dipole moment mu (Debye): 4.7255
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 929.8072
Zero-point vibrational energy (Hartree): 0.139813
Internal energy at 0 K (Hartree): -418.000309
Internal energy at 298.15 K (Hartree): -417.993567
Enthalpy at 298.15 K (Hartree): -417.992623
Free energy at 298.15 K (Hartree): -418.031402
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1684.9821467281
Atomization energy at 298.15 K (kcal/mol): -1695.860642752
Atomization enthalpy at 298.15 K (kcal/mol): -1705.34355876
Atomization free energy at 298.15 K (kcal/mol): -1567.993133822