Molecule SMILES: CC1CC2(C)NC12CO
Rotational constants A, B, C (GHz): 2.15544, 1.50993, 1.0594
Dipole moment mu (Debye): 1.0266
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1237.6708
Zero-point vibrational energy (Hartree): 0.193136
Internal energy at 0 K (Hartree): -404.312015
Internal energy at 298.15 K (Hartree): -404.302089
Enthalpy at 298.15 K (Hartree): -404.301145
Free energy at 298.15 K (Hartree): -404.346335
Heat capacity at 298.15 K (cal/mol K): 37.391
Atomization energy at 0 K (kcal/mol): -2028.499398598
Atomization energy at 298.15 K (kcal/mol): -2041.8232971951
Atomization enthalpy at 298.15 K (kcal/mol): -2054.271193228
Atomization free energy at 298.15 K (kcal/mol): -1880.4160597241