Molecule SMILES: O=C1NC2CCCCC12
Rotational constants A, B, C (GHz): 2.73235, 1.48646, 1.15299
Dipole moment mu (Debye): 3.6876
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1115.1556
Zero-point vibrational energy (Hartree): 0.174307
Internal energy at 0 K (Hartree): -403.193368
Internal energy at 298.15 K (Hartree): -403.185537
Enthalpy at 298.15 K (Hartree): -403.184593
Free energy at 298.15 K (Hartree): -403.226029
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1954.389958189
Atomization energy at 298.15 K (kcal/mol): -1967.2513826531
Atomization enthalpy at 298.15 K (kcal/mol): -1978.513286676
Atomization free energy at 298.15 K (kcal/mol): -1818.636543656