Molecule SMILES: OC12CCCC1C1NC21
Rotational constants A, B, C (GHz): 2.37478, 1.86222, 1.45568
Dipole moment mu (Debye): 1.5581
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 991.8463
Zero-point vibrational energy (Hartree): 0.173097
Internal energy at 0 K (Hartree): -403.11073
Internal energy at 298.15 K (Hartree): -403.103201
Enthalpy at 298.15 K (Hartree): -403.102256
Free energy at 298.15 K (Hartree): -403.142188
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1902.5338694471
Atomization energy at 298.15 K (kcal/mol): -1915.5848016291
Atomization enthalpy at 298.15 K (kcal/mol): -1926.846078143
Atomization free energy at 298.15 K (kcal/mol): -1766.025561587