Molecule SMILES: O=C1NC2CCC3C2N13
Rotational constants A, B, C (GHz): 2.90066, 1.82985, 1.65076
Dipole moment mu (Debye): 4.9905
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 883.855
Zero-point vibrational energy (Hartree): 0.140319
Internal energy at 0 K (Hartree): -418.037421
Internal energy at 298.15 K (Hartree): -418.031016
Enthalpy at 298.15 K (Hartree): -418.030072
Free energy at 298.15 K (Hartree): -418.068111
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1708.270260736
Atomization energy at 298.15 K (kcal/mol): -1719.360227293
Atomization enthalpy at 298.15 K (kcal/mol): -1728.843143301
Atomization free energy at 298.15 K (kcal/mol): -1591.028361703