Molecule SMILES: CCOC1=NC(C)CN1
Rotational constants A, B, C (GHz): 3.91825, 0.88572, 0.7543
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1579.9122
Zero-point vibrational energy (Hartree): 0.18322
Internal energy at 0 K (Hartree): -420.436719
Internal energy at 298.15 K (Hartree): -420.427146
Enthalpy at 298.15 K (Hartree): -420.426201
Free energy at 298.15 K (Hartree): -420.471731
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1958.14810959
Atomization energy at 298.15 K (kcal/mol): -1970.804338611
Atomization enthalpy at 298.15 K (kcal/mol): -1982.65861113
Atomization free energy at 298.15 K (kcal/mol): -1816.876380911