Molecule SMILES: CCCN1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.00173, 0.96422, 0.8845
Dipole moment mu (Debye): 1.5465
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1396.7047
Zero-point vibrational energy (Hartree): 0.169217
Internal energy at 0 K (Hartree): -403.0407
Internal energy at 298.15 K (Hartree): -403.032081
Enthalpy at 298.15 K (Hartree): -403.031137
Free energy at 298.15 K (Hartree): -403.074674
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1858.5894141771
Atomization energy at 298.15 K (kcal/mol): -1870.9563615491
Atomization enthalpy at 298.15 K (kcal/mol): -1882.218265572
Atomization free energy at 298.15 K (kcal/mol): -1723.6599189611