Molecule SMILES: COCC1NCC1=O
Rotational constants A, B, C (GHz): 4.52287, 1.1195, 0.94422
Dipole moment mu (Debye): 1.721
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1222.7492
Zero-point vibrational energy (Hartree): 0.140717
Internal energy at 0 K (Hartree): -400.973564
Internal energy at 298.15 K (Hartree): -400.965046
Enthalpy at 298.15 K (Hartree): -400.964102
Free energy at 298.15 K (Hartree): -401.007464
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1583.975788052
Atomization energy at 298.15 K (kcal/mol): -1593.739200583
Atomization enthalpy at 298.15 K (kcal/mol): -1603.2227441
Atomization free energy at 298.15 K (kcal/mol): -1471.2419136751