Molecule SMILES: OCC12COC(=O)C1N2
Rotational constants A, B, C (GHz): 4.22013, 1.10981, 0.99456
Dipole moment mu (Debye): 2.8096
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1163.428
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -475.030037
Internal energy at 298.15 K (Hartree): -475.022141
Enthalpy at 298.15 K (Hartree): -475.021197
Free energy at 298.15 K (Hartree): -475.062968
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1579.2318200121
Atomization energy at 298.15 K (kcal/mol): -1588.496990397
Atomization enthalpy at 298.15 K (kcal/mol): -1597.3869104
Atomization free energy at 298.15 K (kcal/mol): -1469.877709109