Molecule SMILES: CC1N=C2NC3C2C13O
Rotational constants A, B, C (GHz): 2.57197, 1.96979, 1.36665
Dipole moment mu (Debye): 2.4772
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 953.6056
Zero-point vibrational energy (Hartree): 0.13461
Internal energy at 0 K (Hartree): -417.864344
Internal energy at 298.15 K (Hartree): -417.856701
Enthalpy at 298.15 K (Hartree): -417.855757
Free energy at 298.15 K (Hartree): -417.895871
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1599.662885543
Atomization energy at 298.15 K (kcal/mol): -1609.975995958
Atomization enthalpy at 298.15 K (kcal/mol): -1619.458911966
Atomization free energy at 298.15 K (kcal/mol): -1482.946211543