Molecule SMILES: C1C(CN1CCO)O
Rotational constants A, B, C (GHz): 4.51115, 1.12358, 0.99754
Dipole moment mu (Debye): 1.1355
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1193.0015
Zero-point vibrational energy (Hartree): 0.164873
Internal energy at 0 K (Hartree): -402.156782
Internal energy at 298.15 K (Hartree): -402.148032
Enthalpy at 298.15 K (Hartree): -402.147088
Free energy at 298.15 K (Hartree): -402.190746
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1698.6041121001
Atomization energy at 298.15 K (kcal/mol): -1709.9990480311
Atomization enthalpy at 298.15 K (kcal/mol): -1720.668583558
Atomization free energy at 298.15 K (kcal/mol): -1572.539436527