Molecule SMILES: CC(=N)OCCN1CC1
Rotational constants A, B, C (GHz): 3.65623, 0.82447, 0.7116
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1629.2159
Zero-point vibrational energy (Hartree): 0.181417
Internal energy at 0 K (Hartree): -420.384482
Internal energy at 298.15 K (Hartree): -420.374501
Enthalpy at 298.15 K (Hartree): -420.373557
Free energy at 298.15 K (Hartree): -420.420768
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1925.368921957
Atomization energy at 298.15 K (kcal/mol): -1937.769127306
Atomization enthalpy at 298.15 K (kcal/mol): -1949.624027334
Atomization free energy at 298.15 K (kcal/mol): -1784.896639744