Molecule SMILES: O=C1CC2CC11CCN21
Rotational constants A, B, C (GHz): 2.36301, 2.17022, 1.59834
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 907.4002
Zero-point vibrational energy (Hartree): 0.148791
Internal energy at 0 K (Hartree): -401.872345
Internal energy at 298.15 K (Hartree): -401.865479
Enthalpy at 298.15 K (Hartree): -401.864535
Free energy at 298.15 K (Hartree): -401.903251
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1753.2877563961
Atomization energy at 298.15 K (kcal/mol): -1764.9776215571
Atomization enthalpy at 298.15 K (kcal/mol): -1775.05353357
Atomization free energy at 298.15 K (kcal/mol): -1629.80402534