Molecule SMILES: CN(C)C12CC1OC2=N
Rotational constants A, B, C (GHz): 2.6098, 1.52001, 1.12934
Dipole moment mu (Debye): 2.6857
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1129.0948
Zero-point vibrational energy (Hartree): 0.158047
Internal energy at 0 K (Hartree): -419.154312
Internal energy at 298.15 K (Hartree): -419.145458
Enthalpy at 298.15 K (Hartree): -419.144513
Free energy at 298.15 K (Hartree): -419.187888
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1781.277795341
Atomization energy at 298.15 K (kcal/mol): -1792.6080978451
Atomization enthalpy at 298.15 K (kcal/mol): -1803.276378354
Atomization free energy at 298.15 K (kcal/mol): -1652.47592551