Molecule SMILES: CC1=NCC(=O)OCO1
Rotational constants A, B, C (GHz): 3.27368, 1.31297, 1.0411
Dipole moment mu (Debye): 3.76
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1134.3047
Zero-point vibrational energy (Hartree): 0.124492
Internal energy at 0 K (Hartree): -475.063095
Internal energy at 298.15 K (Hartree): -475.054958
Enthalpy at 298.15 K (Hartree): -475.054014
Free energy at 298.15 K (Hartree): -475.096222
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1599.976012534
Atomization energy at 298.15 K (kcal/mol): -1609.08995325
Atomization enthalpy at 298.15 K (kcal/mol): -1617.9798732531
Atomization free energy at 298.15 K (kcal/mol): -1490.744893395