Molecule SMILES: CC1(C)NC11CCOC1
Rotational constants A, B, C (GHz): 3.03998, 1.22655, 1.04419
Dipole moment mu (Debye): 1.1139
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1249.7376
Zero-point vibrational energy (Hartree): 0.194259
Internal energy at 0 K (Hartree): -404.336295
Internal energy at 298.15 K (Hartree): -404.327022
Enthalpy at 298.15 K (Hartree): -404.326078
Free energy at 298.15 K (Hartree): -404.370354
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -2043.735317118
Atomization energy at 298.15 K (kcal/mol): -2057.4689790921
Atomization enthalpy at 298.15 K (kcal/mol): -2069.916875125
Atomization free energy at 298.15 K (kcal/mol): -1895.4881983951