Molecule SMILES: c1cn2c(n1)OCC2=O
Rotational constants A, B, C (GHz): 3.33698, 1.81202, 1.18315
Dipole moment mu (Debye): 1.0217
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 937.9001
Zero-point vibrational energy (Hartree): 0.09225
Internal energy at 0 K (Hartree): -452.805383
Internal energy at 298.15 K (Hartree): -452.799071
Enthalpy at 298.15 K (Hartree): -452.798126
Free energy at 298.15 K (Hartree): -452.836273
Heat capacity at 298.15 K (cal/mol K): 24.039
Atomization energy at 0 K (kcal/mol): -1426.6737144591
Atomization energy at 298.15 K (kcal/mol): -1434.267200868
Atomization enthalpy at 298.15 K (kcal/mol): -1441.377505347
Atomization free energy at 298.15 K (kcal/mol): -1336.043217098