Molecule SMILES: CCCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 4.72436, 0.8049, 0.75834
Dipole moment mu (Debye): 2.7547
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1554.4403
Zero-point vibrational energy (Hartree): 0.170246
Internal energy at 0 K (Hartree): -403.134278
Internal energy at 298.15 K (Hartree): -403.125184
Enthalpy at 298.15 K (Hartree): -403.12424
Free energy at 298.15 K (Hartree): -403.168821
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1917.3104513791
Atomization energy at 298.15 K (kcal/mol): -1929.3793319761
Atomization enthalpy at 298.15 K (kcal/mol): -1940.641235999
Atomization free energy at 298.15 K (kcal/mol): -1782.7380087841