Molecule SMILES: CC1=NCC(CO)CO1
Rotational constants A, B, C (GHz): 4.15176, 0.95184, 0.80969
Dipole moment mu (Debye): 2.3882
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1428.9418
Zero-point vibrational energy (Hartree): 0.171199
Internal energy at 0 K (Hartree): -440.304036
Internal energy at 298.15 K (Hartree): -440.294704
Enthalpy at 298.15 K (Hartree): -440.29376
Free energy at 298.15 K (Hartree): -440.338291
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1887.159271438
Atomization energy at 298.15 K (kcal/mol): -1899.0781773841
Atomization enthalpy at 298.15 K (kcal/mol): -1910.340081407
Atomization free energy at 298.15 K (kcal/mol): -1752.1500825791