Molecule SMILES: CN1CC11CCOC1=O
Rotational constants A, B, C (GHz): 2.58444, 1.54654, 1.15654
Dipole moment mu (Debye): 5.1986
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1098.6327
Zero-point vibrational energy (Hartree): 0.148115
Internal energy at 0 K (Hartree): -439.096331
Internal energy at 298.15 K (Hartree): -439.088118
Enthalpy at 298.15 K (Hartree): -439.087174
Free energy at 298.15 K (Hartree): -439.129284
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1757.1651345071
Atomization energy at 298.15 K (kcal/mol): -1768.0091175361
Atomization enthalpy at 298.15 K (kcal/mol): -1778.085029549
Atomization free energy at 298.15 K (kcal/mol): -1634.709890702