Molecule SMILES: CC1(C)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.62394, 2.14803, 1.84138
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 819.1964
Zero-point vibrational energy (Hartree): 0.16618
Internal energy at 0 K (Hartree): -327.874608
Internal energy at 298.15 K (Hartree): -327.867411
Enthalpy at 298.15 K (Hartree): -327.866467
Free energy at 298.15 K (Hartree): -327.905332
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1794.8890930601
Atomization energy at 298.15 K (kcal/mol): -1807.2598054861
Atomization enthalpy at 298.15 K (kcal/mol): -1817.929341013
Atomization free energy at 298.15 K (kcal/mol): -1667.303335671