Molecule SMILES: O=CC12CCCCC1N2
Rotational constants A, B, C (GHz): 2.79226, 1.33536, 1.10852
Dipole moment mu (Debye): 3.4333
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1163.3983
Zero-point vibrational energy (Hartree): 0.172967
Internal energy at 0 K (Hartree): -403.157273
Internal energy at 298.15 K (Hartree): -403.149171
Enthalpy at 298.15 K (Hartree): -403.148227
Free energy at 298.15 K (Hartree): -403.189954
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1931.740020834
Atomization energy at 298.15 K (kcal/mol): -1944.4313903591
Atomization enthalpy at 298.15 K (kcal/mol): -1955.693294382
Atomization free energy at 298.15 K (kcal/mol): -1795.999156481