Molecule SMILES: COCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.13273, 0.99878, 0.85028
Dipole moment mu (Debye): 4.4784
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1395.5717
Zero-point vibrational energy (Hartree): 0.160899
Internal energy at 0 K (Hartree): -456.383406
Internal energy at 298.15 K (Hartree): -456.374431
Enthalpy at 298.15 K (Hartree): -456.373487
Free energy at 298.15 K (Hartree): -456.417778
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1788.360489424
Atomization energy at 298.15 K (kcal/mol): -1799.61423583
Atomization enthalpy at 298.15 K (kcal/mol): -1810.283143848
Atomization free energy at 298.15 K (kcal/mol): -1659.8020930851