Molecule SMILES: COC(CC1CN1)=NC
Rotational constants A, B, C (GHz): 3.21016, 0.99556, 0.8258
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1455.4997
Zero-point vibrational energy (Hartree): 0.181173
Internal energy at 0 K (Hartree): -420.366829
Internal energy at 298.15 K (Hartree): -420.356416
Enthalpy at 298.15 K (Hartree): -420.355471
Free energy at 298.15 K (Hartree): -420.403282
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -1914.2915055801
Atomization energy at 298.15 K (kcal/mol): -1926.4206270411
Atomization enthalpy at 298.15 K (kcal/mol): -1938.27489956
Atomization free energy at 298.15 K (kcal/mol): -1773.9240173701