Molecule SMILES: COCC1CCC(=N)O1
Rotational constants A, B, C (GHz): 4.1042, 0.85287, 0.79338
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1502.7921
Zero-point vibrational energy (Hartree): 0.171277
Internal energy at 0 K (Hartree): -440.29973
Internal energy at 298.15 K (Hartree): -440.290545
Enthalpy at 298.15 K (Hartree): -440.289601
Free energy at 298.15 K (Hartree): -440.33459
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1884.4572176841
Atomization energy at 298.15 K (kcal/mol): -1896.468367453
Atomization enthalpy at 298.15 K (kcal/mol): -1907.730271476
Atomization free energy at 298.15 K (kcal/mol): -1749.82767177