Molecule SMILES: CC1(CN1C)C
Rotational constants A, B, C (GHz): 5.05749, 3.02686, 2.58542
Dipole moment mu (Debye): 1.1514
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 612.8334
Zero-point vibrational energy (Hartree): 0.153033
Internal energy at 0 K (Hartree): -251.732828
Internal energy at 298.15 K (Hartree): -251.725481
Enthalpy at 298.15 K (Hartree): -251.724536
Free energy at 298.15 K (Hartree): -251.763141
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1513.616968936
Atomization energy at 298.15 K (kcal/mol): -1524.115194506
Atomization enthalpy at 298.15 K (kcal/mol): -1533.599365532
Atomization free energy at 298.15 K (kcal/mol): -1404.027542158