Molecule SMILES: C1NC11CCC11CCO1
Rotational constants A, B, C (GHz): 2.58842, 1.59147, 1.28288
Dipole moment mu (Debye): 2.7248
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1072.7889
Zero-point vibrational energy (Hartree): 0.171795
Internal energy at 0 K (Hartree): -403.093443
Internal energy at 298.15 K (Hartree): -403.085307
Enthalpy at 298.15 K (Hartree): -403.084362
Free energy at 298.15 K (Hartree): -403.126341
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1891.686121364
Atomization energy at 298.15 K (kcal/mol): -1904.3561555831
Atomization enthalpy at 298.15 K (kcal/mol): -1915.617432097
Atomization free energy at 298.15 K (kcal/mol): -1756.0814264641