Molecule SMILES: CCC12CN1C(=O)OC2
Rotational constants A, B, C (GHz): 2.97957, 1.26613, 1.22663
Dipole moment mu (Debye): 5.1305
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1119.381
Zero-point vibrational energy (Hartree): 0.14816
Internal energy at 0 K (Hartree): -439.109785
Internal energy at 298.15 K (Hartree): -439.10158
Enthalpy at 298.15 K (Hartree): -439.100636
Free energy at 298.15 K (Hartree): -439.142876
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1765.607640593
Atomization energy at 298.15 K (kcal/mol): -1776.4566436941
Atomization enthalpy at 298.15 K (kcal/mol): -1786.5325557071
Atomization free energy at 298.15 K (kcal/mol): -1643.23899303