Molecule SMILES: CC1(C)C2CN1CCO2
Rotational constants A, B, C (GHz): 2.60899, 1.63511, 1.53574
Dipole moment mu (Debye): 0.1437
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1026.5914
Zero-point vibrational energy (Hartree): 0.19556
Internal energy at 0 K (Hartree): -404.311929
Internal energy at 298.15 K (Hartree): -404.303598
Enthalpy at 298.15 K (Hartree): -404.302654
Free energy at 298.15 K (Hartree): -404.344007
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -2028.4454328241
Atomization energy at 298.15 K (kcal/mol): -2042.7702082761
Atomization enthalpy at 298.15 K (kcal/mol): -2055.218104309
Atomization free energy at 298.15 K (kcal/mol): -1878.955218772