Molecule SMILES: OCC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.53424, 0.98631, 0.85947
Dipole moment mu (Debye): 1.6649
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1318.496
Zero-point vibrational energy (Hartree): 0.122519
Internal energy at 0 K (Hartree): -475.028079
Internal energy at 298.15 K (Hartree): -475.019368
Enthalpy at 298.15 K (Hartree): -475.018424
Free energy at 298.15 K (Hartree): -475.0627
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1578.0031573901
Atomization energy at 298.15 K (kcal/mol): -1586.75690794
Atomization enthalpy at 298.15 K (kcal/mol): -1595.646827943
Atomization free energy at 298.15 K (kcal/mol): -1469.709536697