Molecule SMILES: CC1NC11CCCOC1
Rotational constants A, B, C (GHz): 3.33201, 1.17843, 1.01395
Dipole moment mu (Debye): 1.4661
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1267.9532
Zero-point vibrational energy (Hartree): 0.196108
Internal energy at 0 K (Hartree): -404.338195
Internal energy at 298.15 K (Hartree): -404.329588
Enthalpy at 298.15 K (Hartree): -404.328644
Free energy at 298.15 K (Hartree): -404.37115
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -2044.927584218
Atomization energy at 298.15 K (kcal/mol): -2059.0791671861
Atomization enthalpy at 298.15 K (kcal/mol): -2071.527063219
Atomization free energy at 298.15 K (kcal/mol): -1895.987695559