Molecule SMILES: CC1(C)NC1C1CCO1
Rotational constants A, B, C (GHz): 3.50851, 1.08959, 0.96803
Dipole moment mu (Debye): 2.2436
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1327.8897
Zero-point vibrational energy (Hartree): 0.193763
Internal energy at 0 K (Hartree): -404.310079
Internal energy at 298.15 K (Hartree): -404.300617
Enthalpy at 298.15 K (Hartree): -404.299673
Free energy at 298.15 K (Hartree): -404.344509
Heat capacity at 298.15 K (cal/mol K): 35.45
Atomization energy at 0 K (kcal/mol): -2027.284541174
Atomization energy at 298.15 K (kcal/mol): -2040.8996039471
Atomization enthalpy at 298.15 K (kcal/mol): -2053.34749998
Atomization free energy at 298.15 K (kcal/mol): -1879.2702282901