Molecule SMILES: CN=C1C(O)C2CCN12
Rotational constants A, B, C (GHz): 2.66006, 1.5085, 1.15097
Dipole moment mu (Debye): 2.1232
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1122.9359
Zero-point vibrational energy (Hartree): 0.159094
Internal energy at 0 K (Hartree): -419.157137
Internal energy at 298.15 K (Hartree): -419.148263
Enthalpy at 298.15 K (Hartree): -419.147319
Free energy at 298.15 K (Hartree): -419.190856
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1783.050508266
Atomization energy at 298.15 K (kcal/mol): -1794.36826059
Atomization enthalpy at 298.15 K (kcal/mol): -1805.037168608
Atomization free energy at 298.15 K (kcal/mol): -1654.338372222