Molecule SMILES: COC1=NC2CC(C2)N1
Rotational constants A, B, C (GHz): 3.90664, 1.28334, 1.14325
Dipole moment mu (Debye): 1.6306
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1127.7749
Zero-point vibrational energy (Hartree): 0.162003
Internal energy at 0 K (Hartree): -419.205084
Internal energy at 298.15 K (Hartree): -419.197338
Enthalpy at 298.15 K (Hartree): -419.196394
Free energy at 298.15 K (Hartree): -419.237191
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1813.137682289
Atomization energy at 298.15 K (kcal/mol): -1825.163264765
Atomization enthalpy at 298.15 K (kcal/mol): -1835.832172783
Atomization free energy at 298.15 K (kcal/mol): -1683.414001737