Molecule SMILES: O=C1C2NC2C1C1CN1
Rotational constants A, B, C (GHz): 2.91134, 1.32152, 1.0125
Dipole moment mu (Debye): 3.5532
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1165.5073
Zero-point vibrational energy (Hartree): 0.136676
Internal energy at 0 K (Hartree): -417.937462
Internal energy at 298.15 K (Hartree): -417.929657
Enthalpy at 298.15 K (Hartree): -417.928712
Free energy at 298.15 K (Hartree): -417.970433
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1645.545088605
Atomization energy at 298.15 K (kcal/mol): -1655.756542562
Atomization enthalpy at 298.15 K (kcal/mol): -1665.238831061
Atomization free energy at 298.15 K (kcal/mol): -1529.734537601