Molecule SMILES: O=CC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.43025, 1.42843, 1.20375
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1046.2911
Zero-point vibrational energy (Hartree): 0.148406
Internal energy at 0 K (Hartree): -439.046409
Internal energy at 298.15 K (Hartree): -439.038719
Enthalpy at 298.15 K (Hartree): -439.037775
Free energy at 298.15 K (Hartree): -439.078974
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1725.838630209
Atomization energy at 298.15 K (kcal/mol): -1737.010800445
Atomization enthalpy at 298.15 K (kcal/mol): -1747.086712458
Atomization free energy at 298.15 K (kcal/mol): -1603.1399129121