Molecule SMILES: C1C2C3OCCCC3N12
Rotational constants A, B, C (GHz): 2.90171, 1.68765, 1.38287
Dipole moment mu (Debye): 1.4649
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1000.9661
Zero-point vibrational energy (Hartree): 0.174224
Internal energy at 0 K (Hartree): -403.102151
Internal energy at 298.15 K (Hartree): -403.094968
Enthalpy at 298.15 K (Hartree): -403.094024
Free energy at 298.15 K (Hartree): -403.133622
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1897.1504697361
Atomization energy at 298.15 K (kcal/mol): -1910.418520032
Atomization enthalpy at 298.15 K (kcal/mol): -1921.680424055
Atomization free energy at 298.15 K (kcal/mol): -1760.650319493