Molecule SMILES: CC(=Nc1ncco1)N
Rotational constants A, B, C (GHz): 4.67762, 1.07626, 0.88391
Dipole moment mu (Debye): 4.4619
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1262.8368
Zero-point vibrational energy (Hartree): 0.12485
Internal energy at 0 K (Hartree): -434.113907
Internal energy at 298.15 K (Hartree): -434.10543
Enthalpy at 298.15 K (Hartree): -434.104486
Free energy at 298.15 K (Hartree): -434.148329
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1607.661742766
Atomization energy at 298.15 K (kcal/mol): -1616.562330422
Atomization enthalpy at 298.15 K (kcal/mol): -1625.452250425
Atomization free energy at 298.15 K (kcal/mol): -1499.139081288