Molecule SMILES: CC1=NCCOC(=O)O1
Rotational constants A, B, C (GHz): 2.29037, 1.78405, 1.07697
Dipole moment mu (Debye): 3.4368
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1090.6813
Zero-point vibrational energy (Hartree): 0.124033
Internal energy at 0 K (Hartree): -475.07009
Internal energy at 298.15 K (Hartree): -475.061914
Enthalpy at 298.15 K (Hartree): -475.060969
Free energy at 298.15 K (Hartree): -475.103387
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1604.3654379891
Atomization energy at 298.15 K (kcal/mol): -1613.454905854
Atomization enthalpy at 298.15 K (kcal/mol): -1622.3441983481
Atomization free energy at 298.15 K (kcal/mol): -1495.24099538