Molecule SMILES: OCC12CC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.79992, 1.26742, 1.03092
Dipole moment mu (Debye): 2.199
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1153.6971
Zero-point vibrational energy (Hartree): 0.122873
Internal energy at 0 K (Hartree): -474.997478
Internal energy at 298.15 K (Hartree): -474.988655
Enthalpy at 298.15 K (Hartree): -474.98771
Free energy at 298.15 K (Hartree): -475.031296
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1558.8007544811
Atomization energy at 298.15 K (kcal/mol): -1567.484224023
Atomization enthalpy at 298.15 K (kcal/mol): -1576.373516517
Atomization free energy at 298.15 K (kcal/mol): -1450.0032440611