Molecule SMILES: O=C1CCCC2CC2N1
Rotational constants A, B, C (GHz): 2.52805, 1.53539, 1.04628
Dipole moment mu (Debye): 3.6394
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1163.7272
Zero-point vibrational energy (Hartree): 0.174046
Internal energy at 0 K (Hartree): -403.177701
Internal energy at 298.15 K (Hartree): -403.169661
Enthalpy at 298.15 K (Hartree): -403.168717
Free energy at 298.15 K (Hartree): -403.210746
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1944.5587746861
Atomization energy at 298.15 K (kcal/mol): -1957.2890497691
Atomization enthalpy at 298.15 K (kcal/mol): -1968.550953792
Atomization free energy at 298.15 K (kcal/mol): -1809.0463236091