Molecule SMILES: CN1CCC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.75124, 1.56168, 1.22976
Dipole moment mu (Debye): 3.3387
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1071.3275
Zero-point vibrational energy (Hartree): 0.161183
Internal energy at 0 K (Hartree): -419.202835
Internal energy at 298.15 K (Hartree): -419.194972
Enthalpy at 298.15 K (Hartree): -419.194027
Free energy at 298.15 K (Hartree): -419.235209
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1811.726414548
Atomization energy at 298.15 K (kcal/mol): -1823.6785784711
Atomization enthalpy at 298.15 K (kcal/mol): -1834.34685898
Atomization free energy at 298.15 K (kcal/mol): -1682.170278899