Molecule SMILES: C1N2C3C4OCC13C24
Rotational constants A, B, C (GHz): 4.80649, 2.51247, 2.08783
Dipole moment mu (Debye): 1.599
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 667.907
Zero-point vibrational energy (Hartree): 0.121159
Internal energy at 0 K (Hartree): -362.529105
Internal energy at 298.15 K (Hartree): -362.523915
Enthalpy at 298.15 K (Hartree): -362.52297
Free energy at 298.15 K (Hartree): -362.558022
Heat capacity at 298.15 K (cal/mol K): 22.008
Atomization energy at 0 K (kcal/mol): -1442.092238098
Atomization energy at 298.15 K (kcal/mol): -1452.167522602
Atomization enthalpy at 298.15 K (kcal/mol): -1460.4644466
Atomization free energy at 298.15 K (kcal/mol): -1339.858471818