Molecule SMILES: O=CN1CC11CCOC1
Rotational constants A, B, C (GHz): 3.80748, 1.0674, 0.96689
Dipole moment mu (Debye): 2.2248
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1233.5724
Zero-point vibrational energy (Hartree): 0.148015
Internal energy at 0 K (Hartree): -439.077712
Internal energy at 298.15 K (Hartree): -439.069456
Enthalpy at 298.15 K (Hartree): -439.068512
Free energy at 298.15 K (Hartree): -439.111484
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1745.4815444361
Atomization energy at 298.15 K (kcal/mol): -1756.2985445781
Atomization enthalpy at 298.15 K (kcal/mol): -1766.374456591
Atomization free energy at 298.15 K (kcal/mol): -1623.5402305021