Molecule SMILES: C1C2N1CCC21CCO1
Rotational constants A, B, C (GHz): 3.43474, 1.38441, 1.25584
Dipole moment mu (Debye): 2.7249
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1078.8187
Zero-point vibrational energy (Hartree): 0.172939
Internal energy at 0 K (Hartree): -403.113383
Internal energy at 298.15 K (Hartree): -403.105762
Enthalpy at 298.15 K (Hartree): -403.104818
Free energy at 298.15 K (Hartree): -403.145742
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1904.198650824
Atomization energy at 298.15 K (kcal/mol): -1917.1918521781
Atomization enthalpy at 298.15 K (kcal/mol): -1928.453756201
Atomization free energy at 298.15 K (kcal/mol): -1768.255728573