Molecule SMILES: CC12NC1CCC21CO1
Rotational constants A, B, C (GHz): 2.37135, 1.86746, 1.30057
Dipole moment mu (Debye): 1.2732
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1039.9068
Zero-point vibrational energy (Hartree): 0.171824
Internal energy at 0 K (Hartree): -403.123555
Internal energy at 298.15 K (Hartree): -403.115454
Enthalpy at 298.15 K (Hartree): -403.11451
Free energy at 298.15 K (Hartree): -403.155771
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1910.581672372
Atomization energy at 298.15 K (kcal/mol): -1923.2736694061
Atomization enthalpy at 298.15 K (kcal/mol): -1934.535573429
Atomization free energy at 298.15 K (kcal/mol): -1774.5490163341