Molecule SMILES: COCC1CNC1=O
Rotational constants A, B, C (GHz): 3.50334, 1.55206, 1.14257
Dipole moment mu (Debye): 3.4811
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1031.6218
Zero-point vibrational energy (Hartree): 0.141953
Internal energy at 0 K (Hartree): -401.004741
Internal energy at 298.15 K (Hartree): -400.996311
Enthalpy at 298.15 K (Hartree): -400.995367
Free energy at 298.15 K (Hartree): -401.038222
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1603.5396361451
Atomization energy at 298.15 K (kcal/mol): -1613.3582694681
Atomization enthalpy at 298.15 K (kcal/mol): -1622.841812985
Atomization free energy at 298.15 K (kcal/mol): -1490.5428354971