Molecule SMILES: CC(=O)C12CCCC1N2
Rotational constants A, B, C (GHz): 3.13137, 1.3134, 1.07767
Dipole moment mu (Debye): 2.8305
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1180.4817
Zero-point vibrational energy (Hartree): 0.171691
Internal energy at 0 K (Hartree): -403.167964
Internal energy at 298.15 K (Hartree): -403.159333
Enthalpy at 298.15 K (Hartree): -403.158389
Free energy at 298.15 K (Hartree): -403.201545
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1938.4487195531
Atomization energy at 298.15 K (kcal/mol): -1950.808136817
Atomization enthalpy at 298.15 K (kcal/mol): -1962.07004084
Atomization free energy at 298.15 K (kcal/mol): -1803.2726133