Molecule SMILES: OC12CN3CC(O)(C1)C23
Rotational constants A, B, C (GHz): 2.82402, 1.72448, 1.31508
Dipole moment mu (Debye): 3.4465
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 983.4048
Zero-point vibrational energy (Hartree): 0.147039
Internal energy at 0 K (Hartree): -439.01522
Internal energy at 298.15 K (Hartree): -439.007307
Enthalpy at 298.15 K (Hartree): -439.006363
Free energy at 298.15 K (Hartree): -439.047104
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1706.267252008
Atomization energy at 298.15 K (kcal/mol): -1717.2994877371
Atomization enthalpy at 298.15 K (kcal/mol): -1727.3753997501
Atomization free energy at 298.15 K (kcal/mol): -1583.141201082