Molecule SMILES: O=C1C2CC2CN2CC12
Rotational constants A, B, C (GHz): 2.24761, 2.02041, 1.3318
Dipole moment mu (Debye): 3.3325
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 989.1937
Zero-point vibrational energy (Hartree): 0.150033
Internal energy at 0 K (Hartree): -401.929339
Internal energy at 298.15 K (Hartree): -401.922137
Enthalpy at 298.15 K (Hartree): -401.921193
Free energy at 298.15 K (Hartree): -401.960806
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1789.0520043421
Atomization energy at 298.15 K (kcal/mol): -1800.5310264791
Atomization enthalpy at 298.15 K (kcal/mol): -1810.606938492
Atomization free energy at 298.15 K (kcal/mol): -1665.920305835