Molecule SMILES: O=C1NCC1N1CC1
Rotational constants A, B, C (GHz): 3.5167, 1.89496, 1.4636
Dipole moment mu (Debye): 2.578
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 871.8315
Zero-point vibrational energy (Hartree): 0.131404
Internal energy at 0 K (Hartree): -379.902545
Internal energy at 298.15 K (Hartree): -379.895093
Enthalpy at 298.15 K (Hartree): -379.894149
Free energy at 298.15 K (Hartree): -379.934731
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1527.4824078
Atomization energy at 298.15 K (kcal/mol): -1537.026192181
Atomization enthalpy at 298.15 K (kcal/mol): -1545.916739693
Atomization free energy at 298.15 K (kcal/mol): -1420.306380636