Molecule SMILES: O=C1NC2C3CC2(C3)N1
Rotational constants A, B, C (GHz): 4.28584, 1.4121, 1.29668
Dipole moment mu (Debye): 3.5261
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 985.5217
Zero-point vibrational energy (Hartree): 0.14002
Internal energy at 0 K (Hartree): -417.979861
Internal energy at 298.15 K (Hartree): -417.9735
Enthalpy at 298.15 K (Hartree): -417.972556
Free energy at 298.15 K (Hartree): -418.010319
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1672.1508426961
Atomization energy at 298.15 K (kcal/mol): -1683.2684196491
Atomization enthalpy at 298.15 K (kcal/mol): -1692.751335657
Atomization free energy at 298.15 K (kcal/mol): -1554.763361575