Molecule SMILES: O=CC1(CC2CO2)CN1
Rotational constants A, B, C (GHz): 3.06073, 1.04358, 0.87056
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1328.702
Zero-point vibrational energy (Hartree): 0.14645
Internal energy at 0 K (Hartree): -439.042397
Internal energy at 298.15 K (Hartree): -439.033558
Enthalpy at 298.15 K (Hartree): -439.032613
Free energy at 298.15 K (Hartree): -439.076917
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1723.3210641011
Atomization energy at 298.15 K (kcal/mol): -1733.7722264961
Atomization enthalpy at 298.15 K (kcal/mol): -1743.8475110001
Atomization free energy at 298.15 K (kcal/mol): -1601.8491268991