Molecule SMILES: OCC12CN1CC(=O)C2
Rotational constants A, B, C (GHz): 3.23524, 1.18491, 0.98574
Dipole moment mu (Debye): 2.2181
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1202.9699
Zero-point vibrational energy (Hartree): 0.14723
Internal energy at 0 K (Hartree): -439.079227
Internal energy at 298.15 K (Hartree): -439.070854
Enthalpy at 298.15 K (Hartree): -439.06991
Free energy at 298.15 K (Hartree): -439.112582
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1746.432220571
Atomization energy at 298.15 K (kcal/mol): -1757.1758021601
Atomization enthalpy at 298.15 K (kcal/mol): -1767.251714173
Atomization free energy at 298.15 K (kcal/mol): -1624.229235384