Molecule SMILES: N=C1COC(O1)C1CO1
Rotational constants A, B, C (GHz): 2.89448, 1.48268, 1.24663
Dipole moment mu (Debye): 2.9676
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1028.0579
Zero-point vibrational energy (Hartree): 0.124755
Internal energy at 0 K (Hartree): -475.005235
Internal energy at 298.15 K (Hartree): -474.997572
Enthalpy at 298.15 K (Hartree): -474.996628
Free energy at 298.15 K (Hartree): -475.038046
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1563.6683417941
Atomization energy at 298.15 K (kcal/mol): -1573.079721776
Atomization enthalpy at 298.15 K (kcal/mol): -1581.969641779
Atomization free energy at 298.15 K (kcal/mol): -1454.238929811