Molecule SMILES: O=C1CC23CCC2(C1)N3
Rotational constants A, B, C (GHz): 3.66905, 1.38793, 1.25616
Dipole moment mu (Debye): 1.7126
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1034.9316
Zero-point vibrational energy (Hartree): 0.148929
Internal energy at 0 K (Hartree): -401.927763
Internal energy at 298.15 K (Hartree): -401.920524
Enthalpy at 298.15 K (Hartree): -401.919579
Free energy at 298.15 K (Hartree): -401.959356
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1788.0630501581
Atomization energy at 298.15 K (kcal/mol): -1799.518854462
Atomization enthalpy at 298.15 K (kcal/mol): -1809.594138966
Atomization free energy at 298.15 K (kcal/mol): -1665.010417785