Molecule SMILES: CNC12CC1(C)OC2=N
Rotational constants A, B, C (GHz): 2.20229, 1.597, 1.1169
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1163.2329
Zero-point vibrational energy (Hartree): 0.157819
Internal energy at 0 K (Hartree): -419.17031
Internal energy at 298.15 K (Hartree): -419.160991
Enthalpy at 298.15 K (Hartree): -419.160046
Free energy at 298.15 K (Hartree): -419.204725
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1791.316684323
Atomization energy at 298.15 K (kcal/mol): -1802.3551951421
Atomization enthalpy at 298.15 K (kcal/mol): -1813.023475651
Atomization free energy at 298.15 K (kcal/mol): -1663.041294543