Molecule SMILES: O=C1OCC1NC1CC1
Rotational constants A, B, C (GHz): 4.03937, 0.90166, 0.78231
Dipole moment mu (Debye): 4.482
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1438.2913
Zero-point vibrational energy (Hartree): 0.147645
Internal energy at 0 K (Hartree): -439.073615
Internal energy at 298.15 K (Hartree): -439.065056
Enthalpy at 298.15 K (Hartree): -439.064111
Free energy at 298.15 K (Hartree): -439.108084
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1742.9106400631
Atomization energy at 298.15 K (kcal/mol): -1753.537504978
Atomization enthalpy at 298.15 K (kcal/mol): -1763.612789482
Atomization free energy at 298.15 K (kcal/mol): -1621.406699902