Molecule SMILES: O=CCC12CCCC1N2
Rotational constants A, B, C (GHz): 3.79816, 1.0092, 0.90295
Dipole moment mu (Debye): 3.3404
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1327.7973
Zero-point vibrational energy (Hartree): 0.171761
Internal energy at 0 K (Hartree): -403.152944
Internal energy at 298.15 K (Hartree): -403.144433
Enthalpy at 298.15 K (Hartree): -403.143489
Free energy at 298.15 K (Hartree): -403.186935
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1929.0235343731
Atomization energy at 298.15 K (kcal/mol): -1941.4582527171
Atomization enthalpy at 298.15 K (kcal/mol): -1952.72015674
Atomization free energy at 298.15 K (kcal/mol): -1794.10470681