Molecule SMILES: CC1CCOC(=O)N1
Rotational constants A, B, C (GHz): 3.31393, 1.85851, 1.27082
Dipole moment mu (Debye): 5.362
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 953.1751
Zero-point vibrational energy (Hartree): 0.144065
Internal energy at 0 K (Hartree): -401.058379
Internal energy at 298.15 K (Hartree): -401.05082
Enthalpy at 298.15 K (Hartree): -401.049876
Free energy at 298.15 K (Hartree): -401.090447
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -1637.1979638871
Atomization energy at 298.15 K (kcal/mol): -1647.563157549
Atomization enthalpy at 298.15 K (kcal/mol): -1657.046701066
Atomization free energy at 298.15 K (kcal/mol): -1523.314493022