Molecule SMILES: O=C1CCN=C2NCC12
Rotational constants A, B, C (GHz): 2.33311, 1.9784, 1.15662
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1030.8578
Zero-point vibrational energy (Hartree): 0.138006
Internal energy at 0 K (Hartree): -418.020625
Internal energy at 298.15 K (Hartree): -418.013161
Enthalpy at 298.15 K (Hartree): -418.012217
Free energy at 298.15 K (Hartree): -418.052954
Heat capacity at 298.15 K (cal/mol K): 28.77
Atomization energy at 0 K (kcal/mol): -1697.730619572
Atomization energy at 298.15 K (kcal/mol): -1708.1560540981
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6389701061
Atomization free energy at 298.15 K (kcal/mol): -1581.5172077901