Molecule SMILES: CC1=NCC2(CC2O)O1
Rotational constants A, B, C (GHz): 3.80521, 1.10532, 1.00494
Dipole moment mu (Debye): 2.5855
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1233.835
Zero-point vibrational energy (Hartree): 0.146654
Internal energy at 0 K (Hartree): -439.088158
Internal energy at 298.15 K (Hartree): -439.079455
Enthalpy at 298.15 K (Hartree): -439.078511
Free energy at 298.15 K (Hartree): -439.121652
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1752.0365034501
Atomization energy at 298.15 K (kcal/mol): -1762.5730070691
Atomization enthalpy at 298.15 K (kcal/mol): -1772.648919082
Atomization free energy at 298.15 K (kcal/mol): -1629.920742014