Molecule SMILES: CC1CN(C1)C(=O)CO
Rotational constants A, B, C (GHz): 4.29456, 0.83336, 0.74114
Dipole moment mu (Debye): 5.137
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1557.4957
Zero-point vibrational energy (Hartree): 0.170094
Internal energy at 0 K (Hartree): -440.302654
Internal energy at 298.15 K (Hartree): -440.292898
Enthalpy at 298.15 K (Hartree): -440.291954
Free energy at 298.15 K (Hartree): -440.338547
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1886.2920540001
Atomization energy at 298.15 K (kcal/mol): -1897.94489613
Atomization enthalpy at 298.15 K (kcal/mol): -1909.206800153
Atomization free energy at 298.15 K (kcal/mol): -1752.310724883