Molecule SMILES: C1CC1(C2=NCCO2)O
Rotational constants A, B, C (GHz): 3.49169, 1.25448, 1.02419
Dipole moment mu (Debye): 2.2565
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1185.3876
Zero-point vibrational energy (Hartree): 0.147879
Internal energy at 0 K (Hartree): -439.085161
Internal energy at 298.15 K (Hartree): -439.076642
Enthalpy at 298.15 K (Hartree): -439.075698
Free energy at 298.15 K (Hartree): -439.119004
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1750.1558589771
Atomization energy at 298.15 K (kcal/mol): -1760.807824252
Atomization enthalpy at 298.15 K (kcal/mol): -1770.883736265
Atomization free energy at 298.15 K (kcal/mol): -1628.2590981821