Molecule SMILES: C1CC23COCCC12N3
Rotational constants A, B, C (GHz): 2.85636, 1.69576, 1.39469
Dipole moment mu (Debye): 2.5753
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1003.2549
Zero-point vibrational energy (Hartree): 0.174045
Internal energy at 0 K (Hartree): -403.10928
Internal energy at 298.15 K (Hartree): -403.102033
Enthalpy at 298.15 K (Hartree): -403.101088
Free energy at 298.15 K (Hartree): -403.140591
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1901.6239813971
Atomization energy at 298.15 K (kcal/mol): -1914.851871117
Atomization enthalpy at 298.15 K (kcal/mol): -1926.113147631
Atomization free energy at 298.15 K (kcal/mol): -1765.023429714