Molecule SMILES: NC1(COC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.87348, 1.30843, 1.17996
Dipole moment mu (Debye): 2.9256
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1080.5644
Zero-point vibrational energy (Hartree): 0.124131
Internal energy at 0 K (Hartree): -475.006842
Internal energy at 298.15 K (Hartree): -474.998627
Enthalpy at 298.15 K (Hartree): -474.997683
Free energy at 298.15 K (Hartree): -475.039947
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1564.6767487571
Atomization energy at 298.15 K (kcal/mol): -1573.741743771
Atomization enthalpy at 298.15 K (kcal/mol): -1582.631663774
Atomization free energy at 298.15 K (kcal/mol): -1455.43182442