Molecule SMILES: C1OCC11C2CCCN12
Rotational constants A, B, C (GHz): 3.42408, 1.29028, 1.25378
Dipole moment mu (Debye): 2.3053
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1099.7297
Zero-point vibrational energy (Hartree): 0.173231
Internal energy at 0 K (Hartree): -403.107623
Internal energy at 298.15 K (Hartree): -403.100007
Enthalpy at 298.15 K (Hartree): -403.099062
Free energy at 298.15 K (Hartree): -403.139767
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1900.5841989841
Atomization energy at 298.15 K (kcal/mol): -1913.5805378831
Atomization enthalpy at 298.15 K (kcal/mol): -1924.841814397
Atomization free energy at 298.15 K (kcal/mol): -1764.5063622981