Molecule SMILES: O=CC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 3.74907, 1.13818, 1.00488
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1205.9534
Zero-point vibrational energy (Hartree): 0.147362
Internal energy at 0 K (Hartree): -401.902276
Internal energy at 298.15 K (Hartree): -401.894266
Enthalpy at 298.15 K (Hartree): -401.893322
Free energy at 298.15 K (Hartree): -401.934931
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1772.069728275
Atomization energy at 298.15 K (kcal/mol): -1783.0417231401
Atomization enthalpy at 298.15 K (kcal/mol): -1793.117635153
Atomization free energy at 298.15 K (kcal/mol): -1649.6835104601