Molecule SMILES: O=C1NC2C3CCN1C23
Rotational constants A, B, C (GHz): 2.8338, 2.07404, 1.57323
Dipole moment mu (Debye): 4.2466
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 871.3474
Zero-point vibrational energy (Hartree): 0.140301
Internal energy at 0 K (Hartree): -418.031005
Internal energy at 298.15 K (Hartree): -418.024561
Enthalpy at 298.15 K (Hartree): -418.023617
Free energy at 298.15 K (Hartree): -418.061631
Heat capacity at 298.15 K (cal/mol K): 26.633
Atomization energy at 0 K (kcal/mol): -1704.244162992
Atomization energy at 298.15 K (kcal/mol): -1715.3096566981
Atomization enthalpy at 298.15 K (kcal/mol): -1724.792572706
Atomization free energy at 298.15 K (kcal/mol): -1586.962103383