Molecule SMILES: CC1=NCC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.39125, 1.21124, 1.10553
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1197.5934
Zero-point vibrational energy (Hartree): 0.169603
Internal energy at 0 K (Hartree): -440.313878
Internal energy at 298.15 K (Hartree): -440.304253
Enthalpy at 298.15 K (Hartree): -440.303309
Free energy at 298.15 K (Hartree): -440.34846
Heat capacity at 298.15 K (cal/mol K): 35.564
Atomization energy at 0 K (kcal/mol): -1893.335215016
Atomization energy at 298.15 K (kcal/mol): -1905.0702608251
Atomization enthalpy at 298.15 K (kcal/mol): -1916.332164848
Atomization free energy at 298.15 K (kcal/mol): -1758.5312216