Molecule SMILES: OC1CC2(C1)CN1CC21
Rotational constants A, B, C (GHz): 4.65368, 0.99951, 0.96691
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1273.7422
Zero-point vibrational energy (Hartree): 0.171399
Internal energy at 0 K (Hartree): -403.082373
Internal energy at 298.15 K (Hartree): -403.074279
Enthalpy at 298.15 K (Hartree): -403.073335
Free energy at 298.15 K (Hartree): -403.115022
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1884.7395967341
Atomization energy at 298.15 K (kcal/mol): -1897.4359863311
Atomization enthalpy at 298.15 K (kcal/mol): -1908.697890354
Atomization free energy at 298.15 K (kcal/mol): -1748.978652093