Molecule SMILES: CN1C(=N)C2(O)CC12C
Rotational constants A, B, C (GHz): 2.01086, 1.87545, 1.19095
Dipole moment mu (Debye): 2.877
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1104.0125
Zero-point vibrational energy (Hartree): 0.157382
Internal energy at 0 K (Hartree): -419.173664
Internal energy at 298.15 K (Hartree): -419.164129
Enthalpy at 298.15 K (Hartree): -419.163185
Free energy at 298.15 K (Hartree): -419.20754
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1793.421349509
Atomization energy at 298.15 K (kcal/mol): -1804.324318384
Atomization enthalpy at 298.15 K (kcal/mol): -1814.993226402
Atomization free energy at 298.15 K (kcal/mol): -1664.807732378